lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCNc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: OZJMZBSGQUTQDX-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.45, ALogP 5.61, HBA 2, HBD 3, PSA 36.09, QED 0.59
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccn2)ncc1Cl
InChIKey: KHCVPLHLJMHVPB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 2759.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ODLJZSVWTFUBLM-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 681.53, ALogP 5.11, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): N[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: BCVTWMGZKKUFNG-OMHSBUABSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 270.14
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: RMGQPCJBCAGCTM-RKLCLHEHSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1014.23
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cccnc21
InChIKey: BRYPXPJAPQLAHL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 3.98, HBA 6, HBD 0, PSA 57.64, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1
InChIKey: CGKUMULSZZUXMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.54, ALogP 2.97, HBA 9, HBD 4, PSA 157.86, QED 0.2
Compound (SMILES): O=C(CCCCCCCCCc1ccccc1)OC[C@@H](O)COP(=O)(O)O
InChIKey: NVIQNMBFVCTJSI-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.42, ALogP 3.36, HBA 5, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1
InChIKey: JZMDPSMFHVAFBM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.52, ALogP 5.57, HBA 4, HBD 3, PSA 92.03, QED 0.3
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCCCCc1ccccc1
InChIKey: IIKSZZXCTQEEMT-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.85, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CC(C)NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: ZKAUYXGXHUMEJM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 309.37, ALogP 2.41, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(C(F)F)c1Cl)C(F)(F)F
InChIKey: IMIKQYITCVUQTH-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 649.1, ALogP 5, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: IRIAOLOKILXSNT-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.32, ALogP -2.42, HBA 10, HBD 5, PSA 179.89, QED 0.21
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[C@H](C)C2)c(F)c1
InChIKey: AXEACVXVOQJBDU-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OCc3cn(-c4cc5ccc(O)cc5oc4=O)nn3)cc2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: ASUBNTZHTFZCMQ-AYHCWQHMSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Substrate activity at OATP1B3 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1286.41
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: ISCJKSNXTHTNBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.51, ALogP 2.96, HBA 8, HBD 2, PSA 116.76, QED 0.6
Compound (SMILES): COc1ccc(C2(C34CCC(CC3)CC4)N=C(N)N(C)C2=O)cc1
InChIKey: XHLBXTMTHYPYNB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.43, ALogP 2.65, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5ccc(S(N)(=O)=O)cc5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NSQRIPKJLSPJRG-YTFSRNRJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 691.65
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4[C@H](O)[C@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O5)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1
InChIKey: HCSRFFOXVPTEDP-IUKBSCCRSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1637.47
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIKey: KCALIQOEAOMMLX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 327.39, ALogP 4.79, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): Cc1nc(C(=O)[C@H](NCCc2ccc(C#N)cc2)c2ccccc2)c2ccc(-c3cnn(C)c3)cn12
InChIKey: BJUXGZGSKAEGKM-HHHXNRCGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.57, ALogP 4.67, HBA 7, HBD 1, PSA 88.01, QED 0.33
Compound (SMILES): CCC(C)c1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(CCNC)CC3)cc12
InChIKey: QSNNJQWJYKWBFO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.64, ALogP 5.76, HBA 4, HBD 2, PSA 49.52, QED 0.44
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: AQJCVXSDQBVZED-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.55, ALogP 4.74, HBA 2, HBD 1, PSA 35.8, QED 0.45
Compound (SMILES): c1ccc(-c2cc(N[C@H]3CCCNC3)c3ccncc3c2)cc1
InChIKey: XKVKEBRJQBYODL-SFHVURJKSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): C/C(=N\NC(=O)c1cn(C)c2ccc(-c3nc(CN4CCN(C)CC4)cs3)cc12)c1ccc(F)cc1
InChIKey: MQFXMBZJQZUIJR-UXHLAJHPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 4.34, HBA 7, HBD 1, PSA 65.76, QED 0.31
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O
InChIKey: JJTDHVRGNGCJEH-OJLVUWQFSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 415.54, ALogP -1.24, HBA 6, HBD 6, PSA 162.65, QED 0.21
Compound (SMILES): c1cc(C2CC2)c2c3c1CNCCN3CC2
InChIKey: SUAHZXUTRBZCQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
InChIKey: UKYUETHIPBXYBQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: In vivo antagonist activity at TLR9 in po dosed C57BL/6 mouse assessed as reduction of CpG-ODN-1585-induced IL-6 production pretreated for 30 mins followed by CpG-ODN-1585-stimulation and measured after 120 mins by ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.61, ALogP 5.37, HBA 4, HBD 2, PSA 49.52, QED 0.5
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccc5[nH]ncc5c4)cc3c2=O)c1
InChIKey: KVTLEWCUMJPLAT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.45, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.5
Compound (SMILES): Cc1ccnc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2C)c1
InChIKey: MCXYMWBMIJVYML-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.43, ALogP 3.69, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)NO)[C@@H](c2ccccc2)C1
InChIKey: HVCBSZZKWHLAJI-ZWKOTPCHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 299.41, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1
InChIKey: KARCZKAKZQTJTH-HARLFGEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 572.09, ALogP 2.59, HBA 7, HBD 3, PSA 133.64, QED 0.4
Compound (SMILES): COc1nn(-c2ccncc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: KVJFGNCSRKLHAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 404.43, ALogP 2.76, HBA 9, HBD 1, PSA 112.64, QED 0.53
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(C)(C)CC4)CC3)c12
InChIKey: ZPDYGMNVYLLBBB-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 384.52, ALogP 3.87, HBA 3, HBD 2, PSA 81.85, QED 0.84
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(NCCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: YPVQXFDCVBYNDA-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 635.53, ALogP 5.49, HBA 7, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nccc(N(C)C3CCCCC3)n2)cc1
InChIKey: XCOJWYMCLNBWGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 353.47, ALogP 3.69, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CC[C@H](NC(=O)OCc5ccccc5)C4)c4ccccc4)n3)cc2)cc1
InChIKey: KHJDZSOETVYKLV-WSMIHHHMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 753.9, ALogP 7.6, HBA 6, HBD 4, PSA 148.76, QED 0.1
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCO)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIKey: YFWPUPFZVKKKFS-PXAZEXFGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.41, ALogP 1.68, HBA 4, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): C[C@@](O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: KJMURTHIPWRIMC-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 11.98 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.54, ALogP 3.25, HBA 8, HBD 3, PSA 99.19, QED 0.41
Compound (SMILES): COc1cccc2c1N(C(C)=O)C(C(=O)O)C1CC=CC21
InChIKey: IYUKESXEKWSMOY-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.31, ALogP 2.17, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DMKARDNHHQOWHC-QNEJGDQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.64, ALogP 6.29, HBA 9, HBD 1, PSA 149.56, QED 0.12
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1-c1cn[nH]c1
InChIKey: YQIZKZRSWQOFHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.5, ALogP 4.04, HBA 5, HBD 4, PSA 116.34, QED 0.35
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
InChIKey: NOTNAUPLTQNICZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.56, ALogP 2.78, HBA 7, HBD 3, PSA 109.38, QED 0.54
Compound (SMILES): O=C(CCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: QJAVVKUFLLJMRG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 458, ALogP 4.93, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: MEKPDZKKPPEGJY-KLJDGLGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 666.81, ALogP 1.4, HBA 8, HBD 6, PSA 210.91, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1
InChIKey: GUWDPEQJYFKDCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 380.82, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): N[C@@H](CCCCCC(=O)c1cocn1)c1ncc(-c2ccccc2F)[nH]1
InChIKey: UTQMWCHHCIKOKP-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.4, ALogP 4.04, HBA 5, HBD 2, PSA 97.8, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
InChIKey: PKXVPXZZPYISNC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2797 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.45, ALogP 5.21, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: KOSDVCPJQROWRP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.76, ALogP 4.11, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): COc1cccc(OC)c1-c1ccc(COC2CN(C#N)C2)cc1
InChIKey: JVHSHNQOEIYBPM-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.38, ALogP 3.05, HBA 5, HBD 0, PSA 54.72, QED 0.76
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(C)C)cc4)cn3c2)cc1
InChIKey: ZIYKWUQUNUTTOW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.55, ALogP 6.29, HBA 4, HBD 1, PSA 63.83, QED 0.32
Compound (SMILES): O=C(NCc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: RMFUOSCFOVPWJW-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.54, ALogP 3.25, HBA 6, HBD 2, PSA 113.1, QED 0.38
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C3CC3)cc2)no1)NO
InChIKey: WVBBYEPZQPHRSR-YADHBBJMSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.59, ALogP 4.76, HBA 6, HBD 2, PSA 108.56, QED 0.42
Compound (SMILES): Cc1cc(Cl)c(NC2=NCCO2)c2ccccc12
InChIKey: ZHAHHBAYLQICAJ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 260.72, ALogP 3.6, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1O
InChIKey: FDRGEQQVYZZVAM-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): Cc1cc(Br)c(NC2=NCCN2)c2ccccc12
InChIKey: UYAOIRISFNRFCT-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 304.19, ALogP 3.28, HBA 3, HBD 2, PSA 36.42, QED 0.85
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: NYMQJDLEDOINCP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 178.29 nM (pChEMBL 6.75)
Descriptors: MW 466.54, ALogP 2.98, HBA 9, HBD 2, PSA 109.94, QED 0.49
Compound (SMILES): CCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCOC(C)=O)cc21
InChIKey: LHQLBIIVVJMZCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.54, ALogP 2.58, HBA 8, HBD 2, PSA 115.45, QED 0.62
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)N1CC(F)(F)C1
InChIKey: CTQHCGSVDQJGCJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.3, ALogP 3.42, HBA 2, HBD 1, PSA 48.99, QED 0.85
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3CCC4(CC3)OCCO4)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: VURIOTSPRSZSFF-SDNWHVSQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 694.92, ALogP 6.32, HBA 7, HBD 2, PSA 96.13, QED 0.24
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-FQEVSTJZSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CC(O)(C(F)(F)F)C4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KCRDOPCLDXUULY-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 741.54, ALogP 5.45, HBA 7, HBD 2, PSA 119.91, QED 0.38
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
InChIKey: GYVMEIFMNCTCMZ-LGDXJAAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.29
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccccc3s2)cc1N1CCOCC1
InChIKey: RAPKADCEGXVOKM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.94, ALogP 4.15, HBA 7, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): Cc1ccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc2c1
InChIKey: ZCTOKGPGFFZTKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 162.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.36, ALogP 1.71, HBA 6, HBD 2, PSA 101.54, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: OOLLWGWRWQKZIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 558.66, ALogP 5.22, HBA 6, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnc(C)c4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ILHBADYWJUVAIT-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.64, ALogP 1.28, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): COc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: MIMBGSAXDHVOHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 332.37, ALogP 2.96, HBA 7, HBD 0, PSA 68.44, QED 0.57
Compound (SMILES): Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-n3ccnn3)cc2)n1
InChIKey: NNXYQEBWYYBVGJ-SZMVWBNQSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 508.56, ALogP 1.04, HBA 9, HBD 2, PSA 142.42, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c2ccc(-c3ccccc3)cc2c1=O
InChIKey: FFPKNOSKRWCOML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 1.89, HBA 3, HBD 1, PSA 54.86, QED 0.72
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: XOKPMQWAURQPOG-RCCKNPSSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.59, ALogP 5.36, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(S(C)(=O)=O)cc1
InChIKey: KHQBQZAYKBKWTN-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.56, ALogP 4.92, HBA 3, HBD 1, PSA 53.17, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2snc3cc(Nc4ccccc4)cnc23)C[C@H](C)O1
InChIKey: PEBLYWKOCBQBTB-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.45, ALogP 4.05, HBA 6, HBD 1, PSA 50.28, QED 0.78
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: DNOFFMHVFVIEIH-JBWXAVFGSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of Escherichia coli BL21(DE3) ileRS overexpressed in Escherichia coli Rosetta2(DE3) assessed as reduction in tRNA aminoacylation preincubated with enzyme and substrate for 10 mins prior to ATP addition using 14C-labeled isoleucine and tRNA as substrate by liquid scintillation counting method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 525.63, ALogP 0.21, HBA 11, HBD 4, PSA 178.89, QED 0.3
Compound (SMILES): N=C(N)NCc1ccc(CNC(=O)[C@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JAPJVUVUXIWXIK-MDYNBEAQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 682.61, ALogP 7.14, HBA 5, HBD 5, PSA 138.56, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccccc3C(=O)O)cc2)cc1
InChIKey: QGZJPRBUCCTLKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(N)ccc1CC3N(C)CC2
InChIKey: BBXOOHQXEJHYOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.42, ALogP 3.04, HBA 4, HBD 1, PSA 47.72, QED 0.69
Compound (SMILES): C[C@@H](O)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: OGTIVLDRXVBTPJ-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 534.67, ALogP 5.1, HBA 10, HBD 2, PSA 113.36, QED 0.32
Compound (SMILES): c1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3CCCO3)ns2)cc1
InChIKey: QVKFVTKHQVFQKX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.56, ALogP 5.87, HBA 9, HBD 1, PSA 82.05, QED 0.38
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)CC1
InChIKey: GYTFXBPUKVQFDI-YIPKYWMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 473.55, ALogP 3.44, HBA 6, HBD 0, PSA 90.19, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XPLSUENIQPKVDQ-AVTLWQPNSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 2328.78
Compound (SMILES): COc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: ZYIJXATXWSCOLH-GBYFWFCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 601.75, ALogP 6.21, HBA 7, HBD 1, PSA 76.94, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc(Cc2cc3ccccc3oc2=O)cc1
InChIKey: ZRSLQVFUDQVRPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.36, ALogP 4.94, HBA 6, HBD 0, PSA 74.97, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(C)(C)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: XKAZLMDCJXONIL-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccn4)cc3)sc2c1
InChIKey: CYBBWKSWIOYLKW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.44, ALogP 4.18, HBA 6, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): Cc1c(Nc2cccc3cc(CNCCO)cnc23)cccc1-c1ccccc1
InChIKey: NHGZPWFRCNWOMB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 24 hrs by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 383.5, ALogP 5.04, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): O=c1oc2ccccc2nc1-c1ccccc1
InChIKey: YYPMRNQIJSHAEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): CNCc1ccc2c(c1)N(c1cnc(OC)c(NS(C)(=O)=O)c1)CCO2
InChIKey: KGUJXXZTLCLAMV-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)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.45, ALogP 1.71, HBA 7, HBD 2, PSA 92.79, QED 0.79
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C(F)(F)F)c24)C3)C[C@@H]1CC#N
InChIKey: FWHBOKRDXHCGNI-ZEQRLZLVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 619.69, ALogP 4.8, HBA 8, HBD 0, PSA 88.83, QED 0.35
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)n2n1)C1CC1
InChIKey: KEFMPRQEMHQDQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 397.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(-c3nnc(-c4ccc(F)cc4)o3)cc2)oc2ccccc12
InChIKey: OLXJMHMHQPNGLQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.37, ALogP 5.32, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: RENIBBWZDLPOCA-WTMRHQLNSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1290.51
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: YPILXUDUKWSLRQ-WOJGMQOQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.37, ALogP 2.27, HBA 4, HBD 2, PSA 87.21, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3ccc(F)cc32)cc1
InChIKey: ZQUOSIOGVTWRBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of HDAC6 in mouse N2A cells assessed as increase in alpha tubulin acetylation
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.31, ALogP 2.51, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2CC2CCCCC2)c(Cl)c1
InChIKey: QXRAEZIRNHKQQC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 653.01, ALogP 10.3, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)C(=O)NCCc1ccccc1
InChIKey: SVFUTHKHGSITNT-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64