lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)s3)ccc2C1=O
InChIKey: DLIBAQPMPTWWIJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.57, ALogP 4.86, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: YIAXHWCOWKJQCD-FQONXFRWSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1114.4
Compound (SMILES): Oc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: NDSMJPOPBGCHPR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 313.83, ALogP 4.35, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: KTPKPDHZXPMGRV-IBGZPJMESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.52, ALogP 0.52, HBA 5, HBD 8, PSA 202.29, QED 0.14
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc12)c1ccncc1
InChIKey: KSYMIKZIUDWRQL-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 57310 nM (pChEMBL 4.239999771118164)
Descriptors: MW 433.45, ALogP 4.08, HBA 7, HBD 0, PSA 112.17, QED 0.2
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: BCIITSAFUJGIEG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 559.64, ALogP 5.88, HBA 5, HBD 1, PSA 52.88, QED 0.31
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: XFXRRVQQDIUJRK-QPFBIXMUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 999.23, ALogP -0.5, HBA 10, HBD 12, PSA 339.02, QED 0.06
Compound (SMILES): CNCCNc1cc(N2CCCc3ccc(F)cc3C2)nc2ccc(C)cc12
InChIKey: SWBKEEZEJMMKDX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.5, ALogP 4.27, HBA 4, HBD 2, PSA 40.19, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3c2CN(S(=O)(=O)c2c(Cl)cccc2Cl)CC3)cc1)N1CCCC1
InChIKey: KWDFBTBZFSPOQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 505.43, ALogP 4.37, HBA 4, HBD 1, PSA 86.37, QED 0.57
Compound (SMILES): O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1c1ccccc1
InChIKey: XVYVZHGKBZAHPX-COOPMVRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 18.97 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.52, ALogP 5.09, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): COc1cc(-c2cnc3c(N4CCCOCC4)snc3c2)ccc1N
InChIKey: GCNDUCOLHLSOPK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.45, ALogP 3.18, HBA 7, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): Cc1csc(-c2nc3ccc(-c4nc5c(C)ncc(C)n5n4)cc3[nH]2)n1
InChIKey: VEAXKCMQQYAWGX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 361.43, ALogP 3.72, HBA 7, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): CCCCCCC(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: JWNXFYMEBWNAJO-SFQUDFHCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.49, ALogP 3.75, HBA 6, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: KCPRSPILMCRMSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 386.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)B(O)OC2
InChIKey: USCKQKQTFCBECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 148.96
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-OFNKIYASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4ccc(Cl)cc4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: BNLIXRCAZXCUSL-PHPKQSEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 698.6, ALogP 6.51, HBA 9, HBD 1, PSA 134.3, QED 0.15
Compound (SMILES): CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2CCCCN12
InChIKey: ABNQIBOOQKGLRG-BPODRKPHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.41, ALogP 2.25, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CCO[C@H]1C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H](C)O1
InChIKey: IRKFOLIBBQDADK-LEYKIWRXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 434.44, ALogP -1.38, HBA 11, HBD 4, PSA 153.37, QED 0.37
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCCc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: CGKNKOACFIAUOY-BOJQMAGNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 596.55, ALogP 6.77, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): COc1ccc(CCN(C)CCCn2c3ccccc3c3ccccc32)cc1
InChIKey: KRPJRSKNMKEXQB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.51, ALogP 5.37, HBA 3, HBD 0, PSA 17.4, QED 0.41
Compound (SMILES): Nc1ccc([Se]Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DWVUDAUZRJMWMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 464.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 341.29
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2cc(F)c(-c3cnc(NCCN4CCCC4)nc3)cc12
InChIKey: YZMHRXIVRHGKIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.6, ALogP 4.29, HBA 7, HBD 3, PSA 109.06, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: NQBYFIVWVUZKRL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.87, ALogP 4.86, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(O)cc2)CC1
InChIKey: ZBWRKNNBIORPLE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 476.48, ALogP 3.46, HBA 5, HBD 2, PSA 89.53, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4cccc(C(F)(F)F)c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: DXOAQLXMGMCJPS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 697.74, ALogP 6.47, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): COc1ccc(C(O)CN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: NBYIZSXXIVKRNP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.81, HBA 6, HBD 1, PSA 60.39, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2cccc(Br)n2)cc1
InChIKey: MIBRYXVHMDYXME-GIJQJNRQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.36, ALogP 3.73, HBA 5, HBD 2, PSA 66.38, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: PRRBYAHHMORAEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.75, ALogP 4.05, HBA 9, HBD 5, PSA 165.65, QED 0.1
Compound (SMILES): CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: AVASHGQZRZLOTG-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 387.41, ALogP 0.88, HBA 6, HBD 3, PSA 155.71, QED 0.4
Compound (SMILES): CC(=O)OCc1cn(C(C)=O)c2ccccc12
InChIKey: SQGNHUMRDGSTQW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 2.36, HBA 4, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): CSc1ccccc1N(C)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UKSMKEYBFNTGIP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.48, ALogP 5.39, HBA 3, HBD 0, PSA 20.31, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: MQVIMBLKNBRZEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 334.35, ALogP 3.39, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): Cc1c(-c2ccccc2)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: KNWCVSIPXAHWMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): Cl.NCCOCCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: VGCBSCZVSIPMQW-BWIDAHPKSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.83, ALogP 3.3, HBA 5, HBD 2, PSA 81.78, QED 0.41
Compound (SMILES): COc1cc(-c2cnc3c(N4CCC(C(N)=O)CC4)snc3c2)ccc1N
InChIKey: HGRGEWAOAPUKOW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.48, ALogP 2.65, HBA 7, HBD 2, PSA 107.36, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(Cc2ccccc2)C3)c1
InChIKey: LGSGJWDXMWVXEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 315.42, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)OCCCCO)C(=O)c1ncccc1C2=O
InChIKey: FKCSERSCXLKOJW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.31, ALogP 1.69, HBA 7, HBD 1, PSA 106.7, QED 0.56
Compound (SMILES): CC(C)c1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)c2ccsc2n1
InChIKey: BZXKCITUSYOSQT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 11.31 nM (pChEMBL 7.949999809265137)
Descriptors: MW 462.58, ALogP 3.94, HBA 8, HBD 4, PSA 110.86, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NC3CC3)nc(N3CCNCC3)n2)c1
InChIKey: NCWADNOZGFPCTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.39, ALogP 2.62, HBA 7, HBD 3, PSA 78, QED 0.74
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-LBNVMWSVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(C3CC3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: FGBKVLILEJEKEB-GJZUVCINSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 431.63, ALogP 3.39, HBA 5, HBD 1, PSA 34.64, QED 0.79
Compound (SMILES): COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: QJIRFTJKSAAVPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.38, ALogP 2.29, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): CCCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: DZXJYBUUCGGGDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.44, ALogP 2.99, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: XSTTZTBEBZQFGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 336.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: HATWJVPOUUOKSM-UHFFFAOYSA-M
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCCN(C)C)nc3C)n2)c(OC)c1
InChIKey: OVPFBXICEXNBBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.61, ALogP 4.71, HBA 9, HBD 1, PSA 72.4, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZSBQVWMWXGPOLK-HBZRQIATSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3469.88
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3CCCCC3)C[C@@]21C
InChIKey: RVWWESSSUJEMIS-YEEPMTPTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 392.58, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl
InChIKey: FAENQDAISVUCOZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1/N=C/c1cccc(OC(F)(F)F)c1
InChIKey: JSUUKQFHZJYBDC-FABQOPTDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 579.58, ALogP 6.82, HBA 9, HBD 1, PSA 90.33, QED 0.22
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(OC)cc2)nn1
InChIKey: SUKGDPHUFCNLGN-YSEUAJQKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 519.69, ALogP 6.08, HBA 7, HBD 0, PSA 83.31, QED 0.16
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)c(OC)c1
InChIKey: RLAGHISFSWKXEN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.55, ALogP 4.19, HBA 8, HBD 1, PSA 73.67, QED 0.42
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CJBQWRITBDWUOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.59, ALogP 4.09, HBA 9, HBD 2, PSA 138.55, QED 0.36
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccc(Cl)cc3)SC[C@H]2C(=O)O)cc1
InChIKey: MTBKLXVOPUZLIN-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)N/N=C/c6ccc(OC)c(O)c6)cc45)c3c2)cc1O
InChIKey: AGEQGSYKJBDERX-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 720.79, ALogP 7.09, HBA 8, HBD 6, PSA 173.42, QED 0.06
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: VIVVPJPNWWTSNV-HUZZHFCNSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 940.99, ALogP -1.7, HBA 14, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: ZQQITVPPJYESAU-HKBOAZHASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA activated recombinant human full length MMP2 expressed in mouse cells using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): O=C(Oc1ccccc1)N1CCN(CCn2ccc3cccnc32)CC1
InChIKey: SGRGVLGSKPZCOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.42, ALogP 2.85, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: DCGDPJCUIKLTDU-QWQRMKEZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.46, ALogP 5.12, HBA 7, HBD 1, PSA 93.13, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc(N)cc23)c1
InChIKey: TYEIFLLXRISVSV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.4, ALogP 5.65, HBA 5, HBD 2, PSA 73.06, QED 0.43
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(C)(=O)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: SNBMTDIABWCKJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.91, ALogP 2.75, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/C=C/c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: LSASERLJWXKJDB-RMKNXTFCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 555.66, ALogP 3, HBA 9, HBD 2, PSA 145.97, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)cc1
InChIKey: XFSUOIKBTLBOID-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.46, ALogP 3.59, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)c3ccccc3)cc12
InChIKey: FEEMMLSEDLVECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.42, ALogP 4.69, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2CCN(Cc4ccccc4)[C@@H]3C2)c1
InChIKey: DLPCNLBLTYEROQ-SQJMNOBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.48, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1cc(C)ccn1
InChIKey: CZGZHFZXMXHUKR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.43, ALogP 3.34, HBA 4, HBD 3, PSA 94.56, QED 0.52
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: RJUZRHCACSNFBT-HCLLGESSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3752.33
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c3ccccc3c(=O)n(C)c12
InChIKey: QZBGXCHJDCAVTK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.3, ALogP 4.31, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4CCCCC4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: DFFVMIVCNSUZRH-WIYTZKRRSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3738.51
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: IOXUFGDFRGORBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 6212 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.53, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.66
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1ccccc1Cl
InChIKey: KOCNDPIFYMPCQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.63, ALogP 2.7, HBA 5, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)N=C(N)N3c2cccc(Cl)c2)cc1
InChIKey: GJBNMLYXPBBZGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity to human recombinant DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric method
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.91, ALogP 2.73, HBA 6, HBD 2, PSA 100.31, QED 0.79
Compound (SMILES): CCC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N
InChIKey: UVRFKQYKRDFMGX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 329.38, ALogP 3.18, HBA 6, HBD 2, PSA 96.1, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cncc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIKey: WYRLSEFOYJPMSO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 469.46, ALogP 3.24, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1
InChIKey: WYPWQNYYSUUTPS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.3, ALogP 3.69, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)s2)cc1
InChIKey: HLSDCWGGNMWDTF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 523.05, ALogP 5.52, HBA 5, HBD 1, PSA 70.08, QED 0.39
Compound (SMILES): C[C@@H](c1ccc2c(c1O)OCO2)c1nccc2cc3c(cc12)OCO3
InChIKey: XCPMCGVNBGDZDW-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.55, HBA 6, HBD 1, PSA 70.04, QED 0.77
Compound (SMILES): CCCCCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: OWTRBPDWTRCWRU-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 277.44, ALogP 3.37, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCCCO
InChIKey: NGSMRTMDGCQAHR-FNORWQNLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.29, ALogP 1.82, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): COc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1
InChIKey: HIERWWWDUQGXQN-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 480.01, ALogP 3.96, HBA 4, HBD 4, PSA 99.17, QED 0.32
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H](O)C4)ccc1c23
InChIKey: CRDLMFHMOZIJOB-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 360.44, ALogP 1.97, HBA 4, HBD 1, PSA 77.92, QED 0.91
Compound (SMILES): CCCN1CCC2(CC1)CCC(C(=O)Nc1ccccc1N)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIKey: RZJGLUQTGGSMOD-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.72, ALogP 6.79, HBA 7, HBD 2, PSA 110.96, QED 0.25
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: NGTAWFALOMYQOB-FTLZUINPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 427.55, ALogP 6.85, HBA 4, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccccc3)cs2)cc1
InChIKey: CCYKLWWJJHWPDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 478.6, ALogP 5.58, HBA 6, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2cn[nH]c2c1
InChIKey: BPDDQUBSIXDQGO-QSZUEJIDSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 5.97, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(Oc2cncc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)F
InChIKey: BHVVNKUTBLIFBF-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.76, ALogP 3.75, HBA 5, HBD 1, PSA 76.49, QED 0.78
Compound (SMILES): COc1ccccc1CN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)C1C
InChIKey: WLLZAASODSLSOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.58, ALogP 4.18, HBA 5, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cnc(-c2ccccc2)[nH]1
InChIKey: BNSOHNMUYSDYAR-IGSWSUAKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.5, ALogP 4.03, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC(C)(C)CN)c2c1
InChIKey: JHUVGOQFENKBOH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.52, ALogP 4.78, HBA 4, HBD 2, PSA 54.18, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: YSOPPPJMSJYGGS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 782.78, ALogP 8.05, HBA 5, HBD 4, PSA 147.71, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: XTITXDQUXODDMF-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.52, ALogP 3.31, HBA 6, HBD 2, PSA 110.8, QED 0.55
Compound (SMILES): N#Cc1cncc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1
InChIKey: ASNDCRBLPOKXJR-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.3, ALogP 3.1, HBA 6, HBD 1, PSA 100.28, QED 0.81