lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccc(F)cc3)ccc(O)c2N1
InChIKey: ZIWKSWUYGFKFDK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 360.39, ALogP 2.12, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): CC(F)CN1[C@H](C)CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: DKSBDQJRKOUQBQ-ZKNLGZBYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 452.59, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3[nH]ccc3c2)cnc1N
InChIKey: LXSWFTXIUDCSFL-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.48, ALogP 3.39, HBA 4, HBD 3, PSA 104.11, QED 0.58
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: JLRUHUZUZIBWEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 317.48 nM (pChEMBL 6.5)
Descriptors: MW 521.46, ALogP 6.73, HBA 4, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(Cl)ccc34)nn2)nc(N)n1
InChIKey: WKGARUIGUKNJTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 753.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.9, ALogP 4.35, HBA 7, HBD 2, PSA 122.09, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCOCCN1C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)c3cc(Br)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: KFLYJAXMXZGVCX-QFEZKATASA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to His-tagged PCSK9 (unknown origin) coupled to CM5 chip assessed as dissociation constant by SPR analysis
Measurement: Kd = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 828.58, ALogP 6.76, HBA 10, HBD 3, PSA 131.48, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)OCC2COc3c(cc(Cl)c4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)cn1
InChIKey: GZRBIJYGDCLWCQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.02, ALogP 5.67, HBA 11, HBD 1, PSA 126.81, QED 0.27
Compound (SMILES): COC(=O)[C@@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: JZOLFOPEGZITRE-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.47, ALogP 3.36, HBA 6, HBD 3, PSA 104.31, QED 0.4
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: AEXDPZXFHZHUDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 481.97, ALogP 3.72, HBA 9, HBD 1, PSA 121.58, QED 0.41
Compound (SMILES): COc1ccccc1C1OCCC(=O)N(CC(=O)O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: HCISPZFGQDTYKH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 503, ALogP 4.15, HBA 5, HBD 1, PSA 96.38, QED 0.66
Compound (SMILES): CCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C)nc4c3F)c12
InChIKey: IKRAZJPDLDPIBG-BDTNDASRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 15 mins followed by SOS1/EDA-GTP-DY-647P1 addition measured after 30 mins by HTRF assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 542.66, ALogP 4.67, HBA 8, HBD 2, PSA 86.64, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccc(F)cc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KUTKCEBBNXAGQH-DMWMBDMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 91.72 nM (pChEMBL 7.039999961853027)
Descriptors: MW 646.89, ALogP 6.56, HBA 6, HBD 3, PSA 98.58, QED 0.3
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C(=O)O)cc1
InChIKey: SCGSLGIKNGFWEP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 394.43, ALogP 3.93, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: PQGFLCPJFFDDGN-DKCNOQQISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.13
Compound (SMILES): CCOc1cc(-c2cc(C)cc(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: PFUSRZDHTPGDHJ-VEQVWLJISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 851.06, ALogP 7.65, HBA 7, HBD 4, PSA 144.09, QED 0.14
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: NZWODLBLFAENKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 441.53, ALogP 0.83, HBA 6, HBD 3, PSA 146.87, QED 0.49
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: NLCWOMSDAXNPFI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.69
Compound (SMILES): CC(=O)NC1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: MLMCEKGXKQSHLV-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.5, ALogP 4.98, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: JGROXKKMPXLGHO-QYDYLWNGSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 716.93, ALogP 4.11, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1cncnc1
InChIKey: IRYVLXBAKYZDHM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 56.61 nM (pChEMBL 7.25)
Descriptors: MW 305.29, ALogP 2.13, HBA 5, HBD 1, PSA 83.39, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c23)cn1
InChIKey: QSVQKCPNBUWEOG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 533.64, ALogP 5.47, HBA 8, HBD 3, PSA 118.34, QED 0.26
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3cnnc3C2)c2nc(C)c(C)nc21
InChIKey: HBFAMJVFJXTAOQ-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 432.49, ALogP 2.19, HBA 9, HBD 2, PSA 127.98, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3ccccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: ITGRYFRJMJBLPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of human RORgamma LBD expressed in Escherichia coli BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 410.35, ALogP 5.11, HBA 4, HBD 1, PSA 72.19, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-VHSXEESVSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(-c3ccncc3)c2)c1
InChIKey: CCYVUMXIKSUOBH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of human recombinant AurkA kinase domain (123 to 403 residues) expressed in Escherichia coli Rosetta cells incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.38, ALogP 3.69, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N[C@@H](C)C(N)=O)CC[C@]3(C)CC[C@]12C
InChIKey: MZIIZDWAOMPGGI-JHYSWLLVSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 535.73, ALogP 5.54, HBA 4, HBD 4, PSA 121.52, QED 0.38
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(c2c(Cl)cccc2Cl)CC1
InChIKey: GUEMAONCOJSYCW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.38, ALogP 7.02, HBA 4, HBD 0, PSA 30.17, QED 0.29
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIKey: ATPLVODAFOBXKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 381.43, ALogP 3.41, HBA 6, HBD 0, PSA 75.92, QED 0.43
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)c(Br)c2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UKIKLQJFCFTBOA-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 536.35, ALogP 3.72, HBA 6, HBD 2, PSA 103.39, QED 0.6
Compound (SMILES): COc1ccccc1C1OCCNCCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: AQPZBOJMRFVVEL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 430.98, ALogP 4.83, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cc3ccccc3)s2)=C(O)C1
InChIKey: ZWNGUNPNFOIMEM-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 464.63, ALogP 6.82, HBA 5, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): CN(C)c1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: JGBREMRJSLRAPT-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 631.16, ALogP 5.82, HBA 9, HBD 1, PSA 97.22, QED 0.21
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCC)CC2)c(C(=O)NC)c1O
InChIKey: GRRIYXYMCCPKRN-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 397.56, ALogP 5.7, HBA 3, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): CC(=O)Cc1nc2c(sc3nc(C)c(Br)c(C)c32)c(=O)[nH]1
InChIKey: USHRKYDNIMONRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.24, ALogP 3.04, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(-c3nnn(Cc4cccc(F)c4)c3C)no2)cc1OC
InChIKey: NGSCUBGAXIKYJL-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.39, ALogP 3.51, HBA 8, HBD 0, PSA 88.09, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCOCC1
InChIKey: YXLHDRSMACWHDN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.61, ALogP 5.02, HBA 8, HBD 2, PSA 85.6, QED 0.52
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: YCVRNRYIINKDHH-CVEARBPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 3789 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.8, ALogP 3.29, HBA 5, HBD 1, PSA 80.46, QED 0.74
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)cc1O
InChIKey: AGQNLHOTLJFJCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 242.27, ALogP 3.17, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(=O)C(F)(F)F)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: SYIBFBBLJLDLSC-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 509.54, ALogP 4.54, HBA 7, HBD 1, PSA 78.66, QED 0.43
Compound (SMILES): COc1cccc(CCNCc2cccc(OCc3ccccc3)c2)c1
InChIKey: XCQIXROAJOYSJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): Cl.O=C(Cc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KFALWJRSZDUZMB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 11.16 nM (pChEMBL 7.949999809265137)
Descriptors: MW 398.55, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): Cn1ncc(-c2nc(NC3CCC(N)CC3)ncc2Cl)c1CC1CC1
InChIKey: RVZJFCNYSSUDCU-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Binding affinity to CK1alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 360.89, ALogP 3.16, HBA 6, HBD 2, PSA 81.65, QED 0.86
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cccc(Cl)c34)nn2)nc(N)n1
InChIKey: YSCZTNBLMFLFNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 440.9, ALogP 4.35, HBA 7, HBD 2, PSA 122.09, QED 0.43
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)NC1CC1
InChIKey: MPIHILGEFGFWAJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4014 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.58, ALogP 4.52, HBA 6, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC(F)(F)F)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: MNSQZWGETKNPKG-PSJVSHSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 757.91, ALogP 2.06, HBA 9, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): C[C@@H]1CNC[C@@H](Nc2nc(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)c3sccc3n2)C1
InChIKey: LHGBWMYXJKRMIP-ZFWWWQNUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.54, ALogP 4.37, HBA 7, HBD 3, PSA 106.49, QED 0.39
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc2ccccc2c1
InChIKey: HWLOTYRHULARKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 400.48, ALogP 5.39, HBA 6, HBD 2, PSA 96.28, QED 0.47
Compound (SMILES): COc1ncc(-c2cc(OCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KHUIQYZGLIHUFO-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 634.67, ALogP 5.47, HBA 9, HBD 3, PSA 158.42, QED 0.13
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(F)cc34)nn2)nc(N)n1
InChIKey: ISJSARXNNZJQNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.44, ALogP 3.83, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3c2[C@@H]2CN(C(=O)CO)CC[C@@H]2N3)n1
InChIKey: GBZWDJINYYTNTE-PWSUYJOCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.26, ALogP 2.5, HBA 5, HBD 2, PSA 70.39, QED 0.84
Compound (SMILES): Fc1ccc(-c2ccncc2-n2cncc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC2CC2)c1
InChIKey: MIUXOBFAIWSPMZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 507.41, ALogP 7.32, HBA 4, HBD 0, PSA 39.94, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NCC2(F)CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: WNNSOXUNJHWTQK-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.36, ALogP 4.23, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CCCCOc1ccc(-c2noc(C)c2-c2ccc(OCCCC)cc2)cc1
InChIKey: YFWHVRHRLMBYLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.5, ALogP 6.67, HBA 4, HBD 0, PSA 44.49, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2CC(C(=O)N(C)c3ccc(F)c(Cl)c3)NCC2=O)n1
InChIKey: NOSJNNMNVSNYSC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.82, ALogP 3.17, HBA 4, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@@H]3CCCN3C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: YXNRUNUKHGPGHO-HEVIKAOCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 968.01, ALogP 8.06, HBA 16, HBD 2, PSA 175.96, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2)c(OC)c1
InChIKey: FXQYKCBIWJZXDG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 272.3, ALogP 3.35, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
InChIKey: WGAKWHKXPCGTTM-UGYSMLSYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1105.42
Compound (SMILES): N#Cc1ccc(Nc2ncncc2S(=O)(=O)CCCCS(=O)(=O)c2ccccc2)cc1
InChIKey: QLOZDWFEDUTTPS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 456.55, ALogP 3.12, HBA 8, HBD 1, PSA 129.88, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1
InChIKey: DACZRQKGYCWLEJ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 433.54, ALogP 6.75, HBA 5, HBD 1, PSA 46.4, QED 0.31
Compound (SMILES): CCc1sc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIKey: DXVCJTOPJIDUPH-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 49630 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.55, ALogP 5.7, HBA 7, HBD 2, PSA 117.74, QED 0.44
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: UAFDMWGGQQODTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): O=C1NC(=O)C(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)(c2ccnn2CC(F)(F)F)N1
InChIKey: RQZXCBPLZVSVID-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.41, ALogP 3.6, HBA 5, HBD 3, PSA 105.12, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(c3nnn([C@H]4C[C@@H](OC(F)(F)F)C4)n3)(C1)C2
InChIKey: ZLLFJYZDQPTGTP-IHLXJITASA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.84, ALogP 2.94, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): C=CCOc1ccc(CCN(CC=C)Cc2cccc(OCc3ccccc3)c2)cc1
InChIKey: GLMOQYVBLRUYDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.56, ALogP 6.06, HBA 3, HBD 0, PSA 21.7, QED 0.32
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1CO
InChIKey: PFSBKVROKZPUNB-LOSJGSFVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.06, ALogP 3.95, HBA 5, HBD 1, PSA 42.84, QED 0.68
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(N)=O)C(C)(C)C
InChIKey: SMQQOJDQJBWRCU-XYJFISCASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.61, ALogP 2.28, HBA 6, HBD 3, PSA 147.9, QED 0.39
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: VRDGZPOCAQZKMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 604.68, ALogP 7.76, HBA 8, HBD 2, PSA 98.5, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C=C/S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: LNZGDFCVXWIWQF-ZRDIBKRKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in LPS/ATP induced mouse J774.A1 cells
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.92, ALogP 1.63, HBA 5, HBD 2, PSA 123.4, QED 0.65
Compound (SMILES): COc1ccccc1CCNCc1cccc(OCc2ccccc2)c1
InChIKey: CGSXFYWPBZXCDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccco4)C(=C)[C@@H]3C[C@H]12
InChIKey: VJBMOIBLCMSAGA-ZWBXUGMZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 342.39, ALogP 3.67, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(-n2cc(CSc3ccccc3)nn2)c1
InChIKey: OFSHXPSPXVRDMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate pre-incubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 2.68, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): CNc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
InChIKey: JOJDLRMVOPEYDV-RUDMXATFSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.41, ALogP 4.1, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnc(C(F)(F)F)nc5)c4c3C2)C1
InChIKey: CZICVWQCMPSVCG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 499.32, ALogP 4.65, HBA 4, HBD 2, PSA 82.11, QED 0.54
Compound (SMILES): COc1ccccc1C1OCCN([C@@H]2CCC[C@H](C(=O)O)C2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: CJHFRTFWDPUFCC-BXILFSKMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): COc1ncc(C2=CCOCC2)c2sc(NC(=O)N3CC[C@@]4(CCCOC4)C3)nc12
InChIKey: CSSAKLQGJYJMNW-NRFANRHFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine 2A receptor (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 430.53, ALogP 3.54, HBA 7, HBD 1, PSA 85.81, QED 0.8
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N4CC(OC5CC5)C4)c3)nc2c1
InChIKey: ZMUAOPWCVOTHGF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.31
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1cccc(Cl)c1)CC2
InChIKey: GKIINCPPPXCJPD-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.88, ALogP 3.59, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COCCOc1cc(Br)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: XSKZHEOMBCBOLK-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 610.25, ALogP 5.43, HBA 9, HBD 2, PSA 148.35, QED 0.23
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)cnc32)cs1
InChIKey: RXDOUBRAWQLAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.89, ALogP 4.15, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): OCCCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: HWXJYFWPQDIXDE-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 692.26, ALogP 6.62, HBA 10, HBD 2, PSA 114.21, QED 0.1
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OC
InChIKey: UAQVLUUSXPLBBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.55, ALogP 2.12, HBA 10, HBD 3, PSA 177.52, QED 0.31
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccc(C)o1)NC(=O)C2=C(C)C
InChIKey: VHRBIOHLKNDTNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.51, ALogP 4.81, HBA 5, HBD 2, PSA 97.64, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1
InChIKey: ZJFBRVTUAWNZFO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 485.54, ALogP 4.87, HBA 6, HBD 2, PSA 72.97, QED 0.37
Compound (SMILES): Cc1nccc2c3ccccc3n(CCN(C)C)c12.O=C(O)/C=C/C(=O)O
InChIKey: BQAMOUVEYUSVBE-WLHGVMLRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.06, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3-c3nc(-c4ccccc4)no3)cc2)no1
InChIKey: XJAGXVKDODROGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 531.55, ALogP 4.52, HBA 9, HBD 2, PSA 149.45, QED 0.28
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: VSFPWOYQHAARGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Br)c1
InChIKey: FLBOOXVQUBBJOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 429.31, ALogP 4.41, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1cccc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)c1
InChIKey: KZEZHWVXTWHGQC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: JSOWVJVQPVTFJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 9842 nM (pChEMBL 5.010000228881836)
Descriptors: MW 414.51, ALogP 2.83, HBA 6, HBD 2, PSA 115.04, QED 0.6
Compound (SMILES): CN(CCc1ccsc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: LTYPAYZWLRWYFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 435.55, ALogP 4.6, HBA 6, HBD 1, PSA 62.91, QED 0.39
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2cc(O)ccc21
InChIKey: BLLOEQVZSCQEOQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 453.93, ALogP 3.98, HBA 5, HBD 2, PSA 85.87, QED 0.57
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCNC2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: QYXCDWUFTWOXCV-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 407.93, ALogP 2.36, HBA 7, HBD 2, PSA 80.43, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: JFSLTGVYRVLTPJ-HMKKRVEXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1426.17
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2cnn(C3CCNCC3)c2)n1
InChIKey: VUQUBDXLGAPBGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.54, ALogP 3.55, HBA 9, HBD 2, PSA 96.68, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(N2CCCCC2)n1
InChIKey: LWFRKSAQNKOMJW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.47, ALogP 2.28, HBA 5, HBD 2, PSA 105.39, QED 0.85
Compound (SMILES): Cc1cccc(C)c1N1CCCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)C1
InChIKey: DVDJJZVMFVUYSY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 5635 nM (pChEMBL 5.25)
Descriptors: MW 479.55, ALogP 6.33, HBA 4, HBD 0, PSA 30.17, QED 0.34
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c([N+](=O)[O-])c2)c(N)n1
InChIKey: JHEFDWFRUMMPQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 265.66, ALogP 1.87, HBA 6, HBD 2, PSA 120.96, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4C(=O)N[C@@]3(C)CC[C@H]21
InChIKey: GMZSFMNVRDBWHF-MUYHPRKDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 422.61, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(Br)c2)CCCCC1
InChIKey: HTTAPSBMEHUJTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 681.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.41, ALogP 5.11, HBA 2, HBD 4, PSA 86.02, QED 0.39