lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cnc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)s1
InChIKey: HVXNZRMHTGSZIJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.55, ALogP 4.77, HBA 6, HBD 2, PSA 87.98, QED 0.38
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: ZHFMRGDEVWLIAE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.45, ALogP 1.76, HBA 9, HBD 1, PSA 111.53, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccco2)cc1F
InChIKey: FCISPVUPUGBPDI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 469.95, ALogP 4.15, HBA 7, HBD 2, PSA 93.46, QED 0.54
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccc(F)c1
InChIKey: SUOHRWNJZKVKNK-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 237.28, ALogP 0.57, HBA 2, HBD 3, PSA 59.35, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: IVMDOZYQHUDMET-SXJUZZDLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 638.52, ALogP 5.56, HBA 9, HBD 4, PSA 168.81, QED 0.21
Compound (SMILES): O=C(c1cc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: USMITMKFXYHVOH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.54, ALogP 5.63, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): C[C@@]1(O)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SCBPJIUAUDFRRS-IYEBYTDCSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 57420 nM (pChEMBL 4.239999771118164)
Descriptors: MW 770.95, ALogP 1.3, HBA 13, HBD 9, PSA 236.06, QED 0.18
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1
InChIKey: HBAPOFLCQDSXTE-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.47, ALogP 5.16, HBA 6, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12
InChIKey: SHQSGQBSACDUQN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 5.08, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): COc1ccc(N/C(=N/C#N)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: DZZVXHYQBQXALX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 338.46, ALogP 3.75, HBA 3, HBD 2, PSA 69.44, QED 0.5
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: RDXYKWDWLUKGKW-OXQSLEPPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residues) expressed in Escherichia coli BL21(DE3) incubated for 15 mins measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 890.1, ALogP 2.9, HBA 11, HBD 5, PSA 196.22, QED 0.06
Compound (SMILES): O=C(Nc1cccc(O)c1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: CMLCCTPKLYKIJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.45
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(F)c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: HNJWRPYNYSNDSX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.32, ALogP 4.47, HBA 6, HBD 1, PSA 63.17, QED 0.66
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc12
InChIKey: BKBCOLUTTHSRPO-MOPGFXCFSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.42, ALogP 4.28, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(F)cc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: TXKAOLCVZVNVKH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.34, ALogP 3.88, HBA 6, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): O=C(O)/C(=C/c1ccccc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ZNIUEAXVJPLCRH-DTQAZKPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.3, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CC1=C(CC(=O)NCCOc2ccc3oc(=O)ccc3c2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: XOKLEXHVYHSJAW-YSMPRRRNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 543.62, ALogP 5.58, HBA 5, HBD 1, PSA 91.6, QED 0.18
Compound (SMILES): N[C@@H](CCP(=O)(O)C(NCc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: RQIGKOYANZNNEG-BGERDNNASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.42, ALogP 3.61, HBA 6, HBD 4, PSA 155.79, QED 0.2
Compound (SMILES): OC(c1cccnc1-c1cccc(Cl)c1Cl)C(c1cccnc1)c1cccnc1
InChIKey: MONUPDKEKDGEQN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.32, ALogP 5.71, HBA 4, HBD 1, PSA 58.9, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(C)=N)[C@@H]1O
InChIKey: WVCVQKHOYVCSCR-AABGKKOBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.55, ALogP 4.79, HBA 3, HBD 3, PSA 65.34, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(CC(=O)N2CCCC2)s1
InChIKey: LMFKOASHPJUNNZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition measured after 60 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.85, ALogP 3, HBA 5, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): CC(C)C[C@@H](N)Cc1nc(-c2ccc(C#N)cc2)c[nH]1
InChIKey: MBZOSOYJJTWBJY-CQSZACIVSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 268.36, ALogP 2.86, HBA 3, HBD 2, PSA 78.49, QED 0.87
Compound (SMILES): COc1cc(C2CC(c3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: HWCHQLGZTBGQFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 618.7, ALogP 3.01, HBA 13, HBD 1, PSA 136, QED 0.38
Compound (SMILES): CNCCN1CC(OCc2cccc(OC(F)(F)F)c2)C1
InChIKey: AGYGNKYCFCWUIF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 304.31, ALogP 2.01, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): CCCNS(=O)(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: KWFVXBFYYRPSDF-CWWQGFDPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 463.64, ALogP 5.95, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: QGXSXLIFFOMDCC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.54, ALogP 6.18, HBA 3, HBD 0, PSA 46.61, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(C3CCCCC3)nc12
InChIKey: VSJILSWKLUEETB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 389.91, ALogP 5.25, HBA 5, HBD 1, PSA 68.01, QED 0.66
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: HUWFWFGYLSDNMK-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 191.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.66, ALogP 3.62, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): COc1cccc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3C)c1
InChIKey: IXEZIIQLWDZTPK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1
InChIKey: VVZZHFMLRHJXTO-RXVVDRJESA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin)
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 409.51, ALogP 2.98, HBA 6, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCOCCCCc2ccccc2)C1
InChIKey: QGNVJFHGWZQUHS-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as reduction in quinpirole-mediated cAMP inhibition preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.19, QED 0.31
Compound (SMILES): Cc1ccc(-c2sc3ncnc(NCP(=O)(O)O)c3c2C)cc1
InChIKey: ZMFCSZFKULXBLF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 3.52, HBA 5, HBD 3, PSA 95.34, QED 0.62
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: JCLZXVHPTTWDHP-POAYWABDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 884.06, ALogP 4.29, HBA 8, HBD 4, PSA 169.91, QED 0.17
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nnc1Cl
InChIKey: NVINUJFUNDNKJI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.93, ALogP 3.22, HBA 9, HBD 3, PSA 113.53, QED 0.48
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3ccccc3)c(Br)c(=O)[nH]2)c1
InChIKey: IIWWWULREDJDGH-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 417.28, ALogP 4.19, HBA 4, HBD 2, PSA 83.05, QED 0.48
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCc1ccncc1)CC3
InChIKey: FAMZPIXHCVWWQB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 452.58, ALogP 4.7, HBA 6, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): CN1CCC(c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)n2)CC1
InChIKey: JYQRHBUMDNLJNV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.54, ALogP 1.47, HBA 7, HBD 2, PSA 123.21, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JRMDWEXKSKVBRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.4, ALogP 0.72, HBA 6, HBD 2, PSA 149.47, QED 0.56
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: LDJGDAAJDXCPEX-SBUREZEXSA-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 preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 594.67, ALogP 5.3, HBA 9, HBD 1, PSA 87.99, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc(F)cc4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: IOFPXKOUVACVHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: ZLYCYSWLGCTNHX-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 55210 nM (pChEMBL 4.260000228881836)
Descriptors: MW 378.21, ALogP 4.62, HBA 4, HBD 1, PSA 68.53, QED 0.53
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: MXAZSKBTKUGBLI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=[N+]1[B-]2(F)F
InChIKey: IVIZNUFHDISXRL-VJUOEERUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 domain (unknown origin) by competitive fluorescence polarization assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 867.35
Compound (SMILES): CCn1c(C(=O)NCCCO)ccc1C(CC)(CC)c1ccc(C#CC(O)(CC)CC)c(C)c1
InChIKey: QYUUWAFGTLPTCK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 123.43 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.67, ALogP 4.94, HBA 4, HBD 3, PSA 74.49, QED 0.32
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@H](N(C)C)C2)c1O
InChIKey: UADSESNXJPFVMK-UMVBOHGHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.95, ALogP 3.14, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: OPHAPZIKCGUXLJ-GOSISDBHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.5, ALogP 4.33, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): COc1cc(Cl)c(C(=O)Nc2cc(F)c(C(=O)O)c(F)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MDCKDGAHDBXFRK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.87, ALogP 2.6, HBA 6, HBD 2, PSA 122.24, QED 0.64
Compound (SMILES): Cl.NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: ZUHCVXXSGPBCFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.64, ALogP 4.25, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(C(=O)C5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: IXSQTDIQFDKYIS-NRFANRHFSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of P110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 563.61, ALogP 3.59, HBA 8, HBD 1, PSA 123.49, QED 0.36
Compound (SMILES): Oc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: SOTOGKXMOXJSOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): C=CC(=O)NC1CCN(c2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)CC1
InChIKey: LEXTYQUWGVDOMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.95, HBA 6, HBD 2, PSA 86.68, QED 0.47
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c12
InChIKey: MOBCQHUFIHUOCB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.43, ALogP 5.8, HBA 4, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): O=C1c2ccc(F)cc2NC(c2ccccc2F)N1C1CCN(CCCn2ccnc2-c2ccccc2)CC1
InChIKey: FSTCFHROSAHIKT-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 527.62, ALogP 5.95, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: RALHDDGWBVCPCL-GOSISDBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.52, ALogP 2.01, HBA 5, HBD 1, PSA 107.5, QED 0.81
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)n1
InChIKey: MKJAKFKVPAVBAI-DENIHFKCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.59, ALogP 4.43, HBA 6, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): NC(=O)CN1N=C(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: FVFSTIANXCVFFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 3692 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.8, ALogP 1.6, HBA 5, HBD 2, PSA 114.09, QED 0.81
Compound (SMILES): COc1ccc(CN2CCCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: YZOXHXVVVMMYPW-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.57, ALogP 5.01, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CC(C)n1cnc(Nc2nc(N3CCC(N)CC3)nc3ccc(Cl)cc23)c1
InChIKey: MZZXTJIOTHCIPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.9, ALogP 3.73, HBA 7, HBD 2, PSA 84.89, QED 0.71
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3)N1CC(O)C1
InChIKey: MNXGDJZVDYAHNU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 359.44, ALogP 2.23, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccc3cnn(-c4ccccn4)c3c2)cc1)C(=O)O
InChIKey: GCSJWOJPWPYSCO-HNNXBMFYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.35, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: MPKJZAQJACHFNL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.79
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2s1)NO
InChIKey: MCQYSBXVOTVSFC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.95, ALogP 4.87, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): O=c1cc(CSc2nncn2/N=C/c2ccc(O)cc2O)occ1O
InChIKey: SNERIOKADGAOPT-YAXRCOADSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.35, ALogP 1.52, HBA 10, HBD 3, PSA 133.97, QED 0.46
Compound (SMILES): c1cncc(-c2ccccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: KWADIVBHEIDOTO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.43, ALogP 4.91, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@@H]1C[C@H]1CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: CVLZQDTWSWXSHI-CTNGQTDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.51, ALogP 3.85, HBA 3, HBD 2, PSA 71.92, QED 0.66
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIKey: IRZFAZNAAKKURN-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 600.6, ALogP 4.67, HBA 7, HBD 1, PSA 113.84, QED 0.26
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(O)c3)c2)cc(C(F)(F)F)n1
InChIKey: XKPCZFAWDOCFKL-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 425.39, ALogP 2.48, HBA 7, HBD 1, PSA 102.15, QED 0.64
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3Cl)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: JNUYPDCNIFATQY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.78, ALogP 7.87, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CC[N+](C)(C)C2.[I-]
InChIKey: YWASSVRYTISOMT-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: UAOPMXFMGZKQAZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.35, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): CCCCOP(=O)(OCCCC)OCc1ccc(C)cc1
InChIKey: XLGFPRISKWVTHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.36, ALogP 5.25, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(F)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: SNGTXEQRZGNNJM-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 572.69, ALogP 4.38, HBA 7, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): Nc1ncccc1-c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)[nH]n1
InChIKey: JCJNUOTWAFLXHC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.46, ALogP 1.9, HBA 8, HBD 4, PSA 168.64, QED 0.36
Compound (SMILES): Clc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1
InChIKey: VIOCZZKCBHZKLK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 567.14, ALogP 6.69, HBA 7, HBD 2, PSA 75.2, QED 0.18
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCC6CN(C(=O)CCC7=[N+]8C(=Cc9c(C)cc(C)n9[B-]8(F)F)C=C7)CCO6)c5)c4s3)C[C@H]2C)nc1
InChIKey: LHBVFDXUPZPTDS-VNNZMUOVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 862.81
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: AZRVCXUXDIKNHB-AMQIIUFQSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1500.85
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)ncc2[N+](=O)[O-])c1
InChIKey: OZAVAIUFXCUDIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.58, ALogP 4.81, HBA 10, HBD 4, PSA 177.48, QED 0.11
Compound (SMILES): N#CC1(c2ccc(C(F)(F)F)cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: ZWPFNFMXJLRPQU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.39, ALogP 3.1, HBA 8, HBD 1, PSA 111.96, QED 0.67
Compound (SMILES): COc1cnc2cccc(CCNC(=O)CF)c2c1
InChIKey: APMXHCAHOBFQKX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 262.28, ALogP 1.87, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3occc3n2)cc1
InChIKey: BSNUBNZYKGSKKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 393.37, ALogP 4.08, HBA 6, HBD 3, PSA 92.08, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C)c2)CC[C@]314
InChIKey: DSAXMMMTFWMNAS-LTMDYEENSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): CCCCN(C)c1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: APDJZSSUPJUVAD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.66, ALogP 4.55, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C(F)(F)F)C1
InChIKey: FCJUSUXTROKDKG-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 incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.58, ALogP 3.79, HBA 9, HBD 1, PSA 106.81, QED 0.41
Compound (SMILES): CC(C)C[C@H]1C[C@@H](CO)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccccn1
InChIKey: CALYFELHRQMSQT-WCJKSRRJSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.46, ALogP 2.8, HBA 4, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): Clc1cccc(-c2cccc3ncnn23)c1
InChIKey: ZROCVELWVWTSEI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C)c(S(N)(=O)=O)c2)no1
InChIKey: AWVYVIXIVZZHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.32, ALogP 1.26, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): Nc1nc(NCc2ncco2)c2c(ccn2Cc2ccccn2)n1
InChIKey: BXCRDOPJBCPUOD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.34, ALogP 2.06, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2N)C1
InChIKey: NNMJIWBXCQUDSG-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 2.52, HBA 7, HBD 3, PSA 139.52, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIKey: TWTPRQANGWFYAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.89, ALogP 4.59, HBA 7, HBD 2, PSA 94.6, QED 0.47
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1-c1ccc(OCc2ccccc2Br)cc1
InChIKey: VPPUTUBGIUQPRD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 623.94, ALogP 6.71, HBA 7, HBD 3, PSA 117.95, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1C
InChIKey: KEDZXDRIQQCSNS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 283.33, ALogP 2.93, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: PFKVMPVULLNISE-VWQFJMCTSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.55, ALogP 3.43, HBA 5, HBD 4, PSA 118.97, QED 0.37
Compound (SMILES): Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: LUILGIUVLRKZHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.46, ALogP 4.15, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(Cl)ccc21
InChIKey: SMUFAVRUIRRBBA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.69, ALogP 3.53, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2CCc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIKey: WGJMQLXVCZSGBM-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 459.62, ALogP 5.41, HBA 5, HBD 2, PSA 55.29, QED 0.39
Compound (SMILES): O=C(c1cnn2c(Br)cccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: UXYJOCDFRUXVOF-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 558.26, ALogP 5.74, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): O=Cc1ccccc1OCc1cn(Cc2ccccc2)nn1
InChIKey: SHXDPGSMHIINOJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.33, ALogP 2.72, HBA 5, HBD 0, PSA 57.01, QED 0.66