lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CC(NC(=O)c3cc4c(C)n(C)nc4cn3)C2)c(Cl)cn1
InChIKey: QIFPKFKAUPVQGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.84, ALogP 1.95, HBA 7, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CC1NCCN2CC(C)(C)c3cccc1c32
InChIKey: VICUMZMWGJDIHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.33, ALogP 2.45, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): COCCN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: JMDDXCKPMOKCEA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 555.68, ALogP 4.58, HBA 8, HBD 3, PSA 117.29, QED 0.26
Compound (SMILES): CC(C)C[C@@H](NC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: KMBUSFVXIWWGRE-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.62, ALogP 3.37, HBA 5, HBD 3, PSA 100.35, QED 0.57
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: NTSCRYROMBWNCU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.62, ALogP 3.83, HBA 7, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): O=C(CCl)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: CQBJJBPCKAIFFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.83, ALogP 4.38, HBA 3, HBD 3, PSA 82.8, QED 0.31
Compound (SMILES): Cc1cccc(C)c1N(Cc1ccccc1)C(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: MOVLZEYMXSQMTM-RJVZZWLCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.67, ALogP 6.16, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(F)cc(F)c1)NO
InChIKey: JLMGVUDRUZZHQL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.69, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CC(C)N1CCc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: RPNZIAIYXIJPOI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 551.7, ALogP 5.48, HBA 7, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)nc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: DYIXQHVKESJCNY-ASVYPPMBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins prior to IFNgamma/LPS stimulation and further incubated for 18 hrs followed by isotope labeled L-tryptophan/kynurenine addition on day 2 by LC/MS-MS analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 404.3, ALogP 4.32, HBA 3, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIKey: PDOHVGKIOMMAAD-MFKICJERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 467.52, ALogP 3.83, HBA 8, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: BPGBPBWCQLMOKL-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 605.64, ALogP 2.96, HBA 7, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): CCC(CC)n1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: RVGJBHRUVHMVES-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 592.52, ALogP 9.43, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: PYLYETDVBLWOOL-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 301.25, ALogP 2.61, HBA 6, HBD 3, PSA 120.9, QED 0.26
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: TWVAGLKFJBPJEZ-VPMRZTOHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.03, ALogP 4.81, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FPWMVOWAILCDHG-CZCBIWLKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 557.74, ALogP 5.92, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: MNCZMYLRBLYUPR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.27, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1nn(-c2cncnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: HAEUVTGIXNPVHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 405.42, ALogP 2.16, HBA 10, HBD 1, PSA 125.53, QED 0.52
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccccn12
InChIKey: SPMHWCSUNSWHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 407.54, ALogP 3.31, HBA 7, HBD 0, PSA 45.78, QED 0.46
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MBPMMROTZKEWRQ-KSEOMHKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): Cn1cc(-c2ccnc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(NC(=O)C2CC2)c1=O
InChIKey: RHGUHTVUFIWOAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 487.56, ALogP 2.63, HBA 7, HBD 2, PSA 109.46, QED 0.58
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)cn1
InChIKey: OEIRBDCRIGNXFE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.64, ALogP 5.92, HBA 8, HBD 2, PSA 97.2, QED 0.25
Compound (SMILES): C#CCN(C)Cc1cc2ccccc2oc1=O
InChIKey: BTMTZFJTFOHVCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAO A using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 227.26, ALogP 1.86, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: GMZHFKXXDABZPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 572.75, ALogP 4.17, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): COc1ccc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)cc1
InChIKey: JQEVJBGJLODSRH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.45, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.5
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: QOBZZTLRKOANDJ-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 557.05, ALogP 5.88, HBA 6, HBD 3, PSA 111.81, QED 0.2
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: BNGHRFYZCYSQJH-JGDRUYDSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 615.69, ALogP 0.8, HBA 8, HBD 8, PSA 231.59, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: NHILCOWNFYBFAC-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: PEXRJXFYKQPQDW-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 602.75, ALogP 7.26, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): O=C(c1cccs1)N1CCCN(Cc2ccccc2)CC1
InChIKey: FMHOIBAPMZHMSG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 300.43, ALogP 3.1, HBA 3, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: KQVHRFLOJTVHON-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.14, ALogP 4.31, HBA 9, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccc(C)cc1
InChIKey: PRPNRHRXMGYSAX-OHBSULSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 3.37, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CC3CCNCC3)c2n1.Cl
InChIKey: YJSLFWOCHXJRAJ-PPHPATTJSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.42, ALogP 1.27, HBA 7, HBD 3, PSA 110.85, QED 0.73
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: UCGGDVUKMWZJLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 986.62, ALogP 8.55, HBA 14, HBD 0, PSA 127.58, QED 0.03
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC[C@@H]1C
InChIKey: LHLPOHUMAFQMLG-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human RKO cells transfected with p53 luciferase reporter vector assessed as increase in p53-dependent luciferase activity measured after 18 hrs by BrightGlo luciferase assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.04, ALogP 4.37, HBA 6, HBD 1, PSA 65.54, QED 0.55
Compound (SMILES): CCCCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)(C)O
InChIKey: MVENUAKDNZKDGF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.86, ALogP 3.93, HBA 5, HBD 2, PSA 76.96, QED 0.73
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: QOWGFIGPKIWGDA-DXLYGPJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 629.72, ALogP 1.19, HBA 8, HBD 8, PSA 231.59, QED 0.08
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C4(c5ccc(F)cc5)CC4)cc3)cn2n1
InChIKey: BGGBSYYSDYIPKK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 571.63, ALogP 5.36, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: VBTCNZAJBGNMOQ-UJLGHMMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 8668 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.55, ALogP 3.93, HBA 4, HBD 3, PSA 85.79, QED 0.41
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CO)c(C3CCCCC3)c12
InChIKey: WKCPYEPKDUBIPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.32, ALogP 2.1, HBA 3, HBD 3, PSA 81.77, QED 0.77
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2)nc2ccccc12
InChIKey: RHCZTJJJLXGIDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of full length human N-terminal His-tagged PARP2 expressed in baculovirus infected Sf9 cells using histone H3.3 as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.65, ALogP 2.66, HBA 8, HBD 2, PSA 97.98, QED 0.29
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BTVPOSNYXUQZTF-KXCTZEPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1342.55
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCCCC(=O)NO)nn4)cn1c23
InChIKey: HKWOLWSSADGSIF-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 599.66, ALogP 2.64, HBA 12, HBD 2, PSA 144.05, QED 0.14
Compound (SMILES): CCO[C@@]12Cc3cc(-c4ccccc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RHJGECLAUHDBMY-CBZTZNMZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 480.61, ALogP 5.2, HBA 5, HBD 1, PSA 54.82, QED 0.54
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC(C)[C@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: JSZUQPCUWLSQDN-XNBMOWNFSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1042.24
Compound (SMILES): C#CCCOC(c1ccccc1)c1cc(OCCNC(=O)C=C)c2cc(-c3n[nH]c4cc(C(F)F)ccc34)[nH]c2c1
InChIKey: OCRRFAHXKUXTRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 554.6, ALogP 6.46, HBA 4, HBD 3, PSA 92.03, QED 0.09
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: FLIMRTXUPYBMEM-QGZVFWFLSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.75, HBA 7, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YKHRJDXBBFQWPZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455.52, ALogP 4.38, HBA 7, HBD 3, PSA 130.02, QED 0.28
Compound (SMILES): Nc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIKey: CUMAIOKVIJOHQX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): Cl.Clc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: PVKSBMPVAXOXOX-MRALAVQDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): COc1cc(OC)c2c(C(=O)O)nc3c(OC)cccc3c2c1
InChIKey: SXBOAJWKXNELAR-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P17535
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 3.11, HBA 5, HBD 1, PSA 77.88, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCC3(CCNCC3)C2)c1
InChIKey: DJBOQHAPBAAZEH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at His6-tagged-human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli BL21-CodonPlus-RIPL cells assessed as increase in SOS1-mediated GDP/GTP nucleotide exchange upon K-Ras G12D mutant (1 to 169 residues) by BODIPY-GDP assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.97, ALogP 3.49, HBA 5, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): C=CS(=O)(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIKey: YICVPOHIJJYJMN-HZPIKELBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 570.52, ALogP 5.93, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(C)cc4)c(C)c3c2)CC1
InChIKey: LVGTYILJQHLLFN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccccc2)c1=O
InChIKey: UFOYJMJEYHTFLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 1.54, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cccc2nc(-c3cccc(NC(=O)CCc4ccccc4)c3)[nH]c12
InChIKey: KVJYLEWGECVXJA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: LNLWQXMVVFJRDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.4, ALogP 3.37, HBA 5, HBD 0, PSA 64.84, QED 0.47
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12
InChIKey: WSDDOMRMKDVMND-SYYKKAFVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 581.76, ALogP 5.12, HBA 7, HBD 2, PSA 92.25, QED 0.34
Compound (SMILES): Cc1ccc2cc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)ccc2n1
InChIKey: LESZNGMDDFKRPH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.41, ALogP 3.16, HBA 8, HBD 2, PSA 124.75, QED 0.48
Compound (SMILES): CC1CN2CC(C)(C)c3cccc(c32)CN1
InChIKey: JHDOBWGFBFDSFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.33, ALogP 2.28, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccc(Cl)cc2)C1
InChIKey: WUQZKEBHKJIVEU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COc1ncccc1-c1ccc(COC2CN(C#N)C2)cc1
InChIKey: SPXOXHNZZYXODQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.34, ALogP 2.44, HBA 5, HBD 0, PSA 58.38, QED 0.79
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)CC2CCCCC2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: WROUWBKKZGAMSP-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.67, ALogP 5.02, HBA 4, HBD 5, PSA 129.33, QED 0.18
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIKey: RIMRVERSFDYITK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.66, ALogP 5.35, HBA 8, HBD 3, PSA 100, QED 0.25
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JPTBPKYULKDEBD-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIKey: SBEJXZIUERAUGI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.96, ALogP 4.88, HBA 4, HBD 3, PSA 64.6, QED 0.28
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: MCVWJULZOZZYRL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 388.45, ALogP 4.79, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: SBCHJQXFHLWCBJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC(C)CC(=O)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: UZKWDBBSCOPKKS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.45, ALogP 3.27, HBA 5, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): Clc1ccc2c3c1CCCN3CCNC2
InChIKey: DKARIJISHPVSNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 222.72, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NS(=O)(=O)C4CC4)CC3)c12
InChIKey: SBIOTIMRJUYQBT-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.44, ALogP 1.67, HBA 4, HBD 3, PSA 107.71, QED 0.78
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(Cc2ccncc2)cc1C(=O)O
InChIKey: DLUGYUHWDXOBHY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 433.42, ALogP 2.96, HBA 8, HBD 3, PSA 143.37, QED 0.38
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: BQWVVECQDZOIDS-DXLYGPJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 614.7, ALogP 2.25, HBA 7, HBD 7, PSA 205.57, QED 0.1
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)c1
InChIKey: KAWWWOFUKPBPQJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.45, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.5
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc3ccccc23)cc1
InChIKey: ICWICQQASBFCPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 306.36, ALogP 4.44, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN(C)C)nc1)c1ccccc1
InChIKey: PASJXOGTOAZNMF-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 507.59, ALogP 4.96, HBA 7, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): C=CCn1c(O)cc(=O)nc1SC(C)CC
InChIKey: PXJPWNJSJXLYGY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.33, ALogP 2.03, HBA 5, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCn1sc(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: YIKVTDZLKGEERD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.74, ALogP 1.79, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CCN(C)CC4)nc23)cc1OC
InChIKey: ZVVQDNWRXSSQDL-UHFFFAOYSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.57, ALogP 4.17, HBA 8, HBD 2, PSA 89.94, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4666.7 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCC(=O)O)C4)C3)cnc12
InChIKey: ZAWHHCHWSWPMPE-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 531.49, ALogP 5.06, HBA 7, HBD 1, PSA 87.38, QED 0.43
Compound (SMILES): O=C(/C=C/C(F)(F)F)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: XLCLAYHYRNUKMD-VOTSOKGWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.39, ALogP 5.26, HBA 3, HBD 3, PSA 82.8, QED 0.2
Compound (SMILES): CC(C)(CCc1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: WAOVOGVFRYXZSG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 370.45, ALogP 2.76, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): N[C@@H](Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: FLZBERKCPNJGFB-LBPRGKRZSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at THRalpha (unknown origin) incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 729.87, ALogP 4.72, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1
InChIKey: VVJSZYWIEBDKTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using fluorescent substrate in presence of NADPH by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.53, ALogP 5.03, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1ccc2c3c1C(C)(C)CN3CCNC2
InChIKey: ZQIFEXUPZUTKGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 216.33, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C)c2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: OXTSNXXVWGKOMB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@H]3CS[C@@]4(CCCCc5ccccc54)S3)CC2)cc1
InChIKey: BQQVHGNECOAVRL-YLQNXEDKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.69, ALogP 6.37, HBA 3, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4cc(C)[nH]c4c3)C[C@H]2C)c(F)c1
InChIKey: JDELRJPMXYHEDY-HZPDHXFCSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Inhibition of CPS1 in human pooled hepatocytes assessed as reduction in urea production measured after 16 hrs in presence of NH4Cl by tecan-plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.49, ALogP 4, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: SSAOWRVGWUAING-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.36, ALogP 3.63, HBA 4, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(CN4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: KYFFOTIQIINKTF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.58, ALogP 4.5, HBA 6, HBD 0, PSA 47.06, QED 0.53
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(Br)cccc3s2)cc(OC)c1OC
InChIKey: OOVLSTNISTYZQS-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.51, ALogP 5.4, HBA 7, HBD 1, PSA 72.92, QED 0.42
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cn2)C1
InChIKey: CPKYQLKEKWHRLX-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.46, ALogP 4.08, HBA 6, HBD 0, PSA 85.8, QED 0.53
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)ccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: JHVPWHYZQNEYPJ-FQEVSTJZSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.41, ALogP 4.17, HBA 6, HBD 2, PSA 83.3, QED 0.59
Compound (SMILES): NC1COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C[C@H]3C(=O)Nc3cccc(Cl)c3)cc21
InChIKey: XORBWNMOGAANNC-DGCGVQPYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.95, ALogP 4.37, HBA 4, HBD 2, PSA 84.66, QED 0.6