lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1
InChIKey: IEKVJTRASXFLGU-RYUDHWBXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 298.31, ALogP 1.22, HBA 4, HBD 1, PSA 121.96, QED 0.51
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: IPKHAZSRZNIQAI-KGLIPLIRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.37, ALogP 2.37, HBA 4, HBD 1, PSA 121.96, QED 0.52
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: JIRNJLZNEMWKIK-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.34, ALogP 2.03, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1
InChIKey: INJITBQMFDNYGO-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.27, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: YJNMDFARAFJSEZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.33, ALogP 2.33, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): CC1C[C@@H](C#N)N(C(=O)CNC(=O)c2ccccc2)C1
InChIKey: QFUAZYZEIRCQSP-YUZLPWPTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.18, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: XIQKWOFLZYKFMT-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.36, ALogP 2.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCC1C[C@@H](C#N)N(C(=O)CNC(=O)c2cccc3ccccc23)C1
InChIKey: FCBMNMZZMXCXAF-WMCAAGNKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 335.41, ALogP 2.72, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@H](C(F)(F)F)CN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: QTTLXPRANRJVOU-KBPBESRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 2.87, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: OTFXIFLLRODAGY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 271.32, ALogP 1.32, HBA 3, HBD 1, PSA 73.2, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: XTLCRXIPSGQUNE-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli assessed as pNA release from Z-Gly-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.47, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): CC(=O)NCCCO[C@@H](CN)c1cc(Br)c(OS(=O)(=O)O)c(Br)c1
InChIKey: LUKTVGRPGJKVIG-LBPRGKRZSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of kynurenine-3-hydroxylase in rat liver homogenates assessed as effect on production of 3-hydroxy kynurenine incubated for 1 hr by HPLC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.17, ALogP 1.94, HBA 6, HBD 3, PSA 127.95, QED 0.36
Compound (SMILES): C=CCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21
InChIKey: DCSPFKRJPMATFO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.75, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIKey: SHSVXUUTGUMFAP-UOZKOTSUSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Inhibition of VEGF-A production in human HCT116 cells after 12 hrs by alphaLISA assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 828.13, ALogP 5.11, HBA 10, HBD 2, PSA 158.15, QED 0.39
Compound (SMILES): C=CC(C)(C)[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@@]5(C(C)(C)C=C)c6ccccc6N[C@@H]45)C(=O)N3[C@@H]1Nc1ccccc12
InChIKey: VKEAHNPKYMHYJJ-CBYNOBLXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 508.67, ALogP 5.01, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1CCc1ccc(-c2ccccc2)cc1
InChIKey: OUUYZJYPRXYIPJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectrophotometry
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 306.37, ALogP 3.87, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1CCc1ccccc1
InChIKey: NLXLFPQIIIEQGQ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectrophotometry
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 230.27, ALogP 2.2, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: RTGBSTJGKOHKPO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cc2ccccc2s1
InChIKey: ADYPGEBADRLHCY-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.33, ALogP 3.22, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1ccc(F)c(Cl)c1
InChIKey: UWVFEAIHJGJFDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.9, ALogP 4.88, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1ccc(F)cc1
InChIKey: VJUDTDMWBLLODG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 395.46, ALogP 4.23, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIKey: FPEITGWNNSCNRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.94, ALogP 4.74, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: FXGGUASZKJPIEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.59, ALogP 7.08, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: GWJDMRAKYPGSSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.57, ALogP 5.92, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(C(=O)O)C4)c2)c(C)c1
InChIKey: UFZFEACIVPSNQS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 460.57, ALogP 5.76, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(CC(=O)O)C4)c2)c(C)c1
InChIKey: DPCOBZIKVOEADX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CCC(C(=O)O)C4)c2)c(C)c1
InChIKey: JQKZHQURTKMBJT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CCC(CC(=O)O)C4)c2)c(C)c1
InChIKey: YDLFYCNLENDWDF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 488.62, ALogP 6.54, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)COC4CC(=O)O)c2)c(C)c1
InChIKey: XWVJSWHLEJONGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.57, ALogP 6.01, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC(=O)N4CC(=O)O)c2)c(C)c1
InChIKey: WEOCIHOACUCUTH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])-phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cells after 90 mins by scintillation counting in presence of 0.2% BSA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 4.94, HBA 5, HBD 1, PSA 85.3, QED 0.38
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.Cl
InChIKey: TZTIVEWRRCMOKN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GR40 receptor expressed in CHO cells assessed as increase in intracellular calcium concentration after 90 secs by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.59, ALogP 5.95, HBA 5, HBD 2, PSA 77.02, QED 0.33
Compound (SMILES): NCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: TXLIAXQCAUHQEE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 2157.6 nM (pChEMBL 5.670000076293945)
Descriptors: MW 303.41, ALogP 3.95, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): N[C@@H](CNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: HETXAESTAVRDLM-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 3018.5 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.43, ALogP 2.98, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: DFCDLLNULGMFAS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 2659.4 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.42, ALogP 3.53, HBA 2, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): NC(CCC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZRDGJPHAFKQNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 311.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 345.44, ALogP 4.21, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): N[C@@H](CCC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZRDGJPHAFKQNC-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 416.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.44, ALogP 4.21, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): N[C@H](CCC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: FZRDGJPHAFKQNC-OAQYLSRUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 173.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 345.44, ALogP 4.21, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): NCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: PVCHAKQXNCGVFU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 214.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 301.43, ALogP 4.76, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)O
InChIKey: MQOWFKUBDWSAKN-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 1783.9 nM (pChEMBL 5.75)
Descriptors: MW 397.93, ALogP 4.78, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1cccc(F)c1
InChIKey: CNCPMYTWEVRWCC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 377.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.46, ALogP 4.81, HBA 2, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccc(Cl)c1)C(=O)O
InChIKey: ACJYMJDGPOZZLK-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.93, ALogP 4.78, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)O)ccn2)cc2cn[nH]c12
InChIKey: KDCYNZWBCZEYFR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.61, ALogP 4.9, HBA 6, HBD 3, PSA 140.75, QED 0.31
Compound (SMILES): COC(=O)c1ccnc(C(Cc2cc(C)c3[nH]ncc3c2)OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c1
InChIKey: DJXDOQWEVDTVSG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 568.63, ALogP 4.99, HBA 7, HBD 2, PSA 129.75, QED 0.31
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C#N)ccn2)cc2cn[nH]c12
InChIKey: AJIKDRDAPAKMGX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.61, ALogP 5.07, HBA 6, HBD 2, PSA 127.24, QED 0.37
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N(C)C)ccn2)cc2cn[nH]c12
InChIKey: VUDURQVKUZTPAQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 581.68, ALogP 4.9, HBA 6, HBD 2, PSA 123.76, QED 0.33
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(-c3ccncc3)ccn2)cc2cn[nH]c12
InChIKey: CSXMXFZBUVVXPK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 587.68, ALogP 6.26, HBA 6, HBD 2, PSA 116.34, QED 0.24
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N3CCCCC3)ccn2)cc2cn[nH]c12
InChIKey: FDTAPLRZIFWVHI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 621.74, ALogP 5.82, HBA 6, HBD 2, PSA 123.76, QED 0.28
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(CN3CCCCC3)ccn2)cc2cn[nH]c12
InChIKey: SLKTUVPPNJWTAB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 607.76, ALogP 6.18, HBA 6, HBD 2, PSA 106.69, QED 0.26
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2ccccn2)cc2cn[nH]c12
InChIKey: QSDABDYGLPEXQL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.59, ALogP 5.41, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCC3)ccn2)cc2cn[nH]c12
InChIKey: NPXGBPQLUUMPJK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 604.75, ALogP 6.39, HBA 6, HBD 2, PSA 107.21, QED 0.22
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCC3)ccn2)cc2cn[nH]c12
InChIKey: ZKPMAYYRIVMNLD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 590.73, ALogP 6, HBA 6, HBD 2, PSA 107.21, QED 0.24
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCOCC3)ccn2)cc2cn[nH]c12
InChIKey: KHJPBNRCLIOCCW-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 606.73, ALogP 5.24, HBA 7, HBD 2, PSA 116.44, QED 0.26
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCCCCC3)ccn2)cc2cn[nH]c12
InChIKey: OATCGYGVXJZTCA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 618.78, ALogP 6.78, HBA 6, HBD 2, PSA 107.21, QED 0.21
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Br)n[nH]c12
InChIKey: OPUCQNJGOJYKGQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 589.49, ALogP 5.96, HBA 5, HBD 2, PSA 103.45, QED 0.3
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Cl)n[nH]c12
InChIKey: GIEQELJZQRZHLA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 545.04, ALogP 5.85, HBA 5, HBD 2, PSA 103.45, QED 0.33
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(-c3ccccc3)n[nH]c12
InChIKey: PBJHHZOVIVOICW-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 586.7, ALogP 6.87, HBA 5, HBD 2, PSA 103.45, QED 0.23
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(C=O)n[nH]c12
InChIKey: WTOVMECWSZQYTB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.61, ALogP 5.01, HBA 6, HBD 2, PSA 120.52, QED 0.33
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: SINJKCDQGBIVLB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 462.59, ALogP 3.32, HBA 6, HBD 3, PSA 95.58, QED 0.65
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: UUKYUWSRNQNHRJ-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 468.64, ALogP 3.83, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: GDPBRHOXHFXBSK-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 608.81, ALogP 6, HBA 8, HBD 2, PSA 93.17, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: FUYBNXUITIXOOO-BVNXUOMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 614.86, ALogP 6.52, HBA 8, HBD 2, PSA 93.17, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: TUMWBNHDZBZMKU-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 601.81, ALogP 6.77, HBA 8, HBD 2, PSA 101.38, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: AAFYPWXCJRYVKV-ILTCGSTDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 596.75, ALogP 5.65, HBA 9, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: GOOIASWJYDMUEY-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 555.74, ALogP 5.51, HBA 7, HBD 2, PSA 88.24, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: TVTGLESUUUVNRY-YBWODQSBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 561.79, ALogP 6.03, HBA 7, HBD 2, PSA 88.24, QED 0.43
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ncccn1
InChIKey: NRQBSPLXYQJLHB-RQXSESNRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.78, ALogP 5.42, HBA 8, HBD 2, PSA 101.13, QED 0.37
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: HXOIEXFGROQJTJ-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 605.8, ALogP 6.67, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): COc1cc(/C=C/C=O)ccc1OCC=C(C)C
InChIKey: GOMATZWZDPFPIR-SNAWJCMRSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 246.31, ALogP 3.25, HBA 3, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: DQBLUSOCXDUMFU-CONSDPRKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 600.76, ALogP 4.69, HBA 5, HBD 4, PSA 139.62, QED 0.15
Compound (SMILES): CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OBDMPOUPQKMBEG-NSOVKSMOSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 574.68, ALogP 3.23, HBA 6, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): CCCCOc1ccc(NC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(N)=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1
InChIKey: LJAGKUYVGJWXQG-ZPGRZCPFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 630.75, ALogP 6.09, HBA 5, HBD 4, PSA 139.62, QED 0.11
Compound (SMILES): O=C(NC1CCCCC1)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: AKWQLJJWHBVVBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.48, ALogP 1.5, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): O=C(NC1CCCCCC1)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O
InChIKey: XCYAXEAHVHAWGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.51, ALogP 1.89, HBA 7, HBD 2, PSA 96.69, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)c1cccn(Cc2ccccc2)c1=O
InChIKey: MGUXHEBJHNTCRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.4, ALogP 2.96, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: RGIHXQFNMCMLRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.39, ALogP 3.1, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)c1cccn(CCN2CCOCC2)c1=O
InChIKey: QUJUVKLBWROPMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.43, ALogP 1.24, HBA 5, HBD 1, PSA 63.57, QED 0.88
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: CTOOWHZBGXSIAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat cerebellar membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.41, ALogP 3.49, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(CCN2CCOCC2)c1=O
InChIKey: GGGNHVNLXDRYCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.46, ALogP 1.63, HBA 5, HBD 1, PSA 63.57, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2nc1OCc1ccc(F)cc1
InChIKey: NTNGEMQXAKDQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.45, ALogP 5.02, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1cccnc1OCc1ccccc1
InChIKey: GVBJNZBVBNANME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.4, ALogP 3.72, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1cccnc1OCc1ccc(F)cc1
InChIKey: KAHMVFRKXUBQSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.39, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCCCCC1)c1cccnc1OCc1ccc(F)cc1
InChIKey: YOVWNYALVOUGJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in human HEK293 cell membrane after 90 mins
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.41, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)o1
InChIKey: NSIPWMJJXMSGCW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.54, ALogP 5.34, HBA 7, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)no1
InChIKey: VXGCYBUAHOTOEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cc(-c2ccc(Oc3ccccc3)cc2)on1
InChIKey: CHBWQYRDIDCCBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1nnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: XZEPXEFYWABGTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.61, ALogP 5.8, HBA 7, HBD 1, PSA 75.55, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(Oc3ccccc3)cc2)o1
InChIKey: NPCGGJANGPAUKS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cc[n+]([O-])cc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: ZXMSLCHJMUQKLG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 558.67, ALogP 3.61, HBA 11, HBD 2, PSA 132.21, QED 0.22
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: LSVRKVVHCSGSCC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 558.67, ALogP 4.07, HBA 12, HBD 3, PSA 138.39, QED 0.26
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: PBHYAPKEUOBQSL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)n4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: APEKZEQPEXYFDS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccnc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: MKPGJKRDMWXJIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 560.66, ALogP 4.51, HBA 11, HBD 2, PSA 118.16, QED 0.27
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCN4CCC3CC4)o2)cc1)c1ccccc1F
InChIKey: JYUBNUMVEOHBQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.55, ALogP 3.71, HBA 7, HBD 2, PSA 86.53, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)cc1)c1ccccc1F
InChIKey: BOMCEVGSVQMFAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCOCC3)o2)cc1)c1ccccc1F
InChIKey: BRMHGLGAVALINE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.52, ALogP 4.04, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCC3)o2)cc1)c1ccccc1F
InChIKey: FUWJHMHDKQKGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: FVJPXTUTNHBLIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.51, ALogP 4.66, HBA 6, HBD 2, PSA 83.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1F
InChIKey: KYAYMWOIEPKLAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 437.52, ALogP 4.81, HBA 6, HBD 2, PSA 83.29, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1
InChIKey: NLNRKGPNHIQIDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 419.53, ALogP 4.67, HBA 6, HBD 2, PSA 83.29, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)C1CCCCC1
InChIKey: QVAXXVLEPLERFP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.58, ALogP 4.93, HBA 6, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCCCC2)o1
InChIKey: LWZACJZVDHZBCL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.55, ALogP 4.81, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)c(Cl)c1)c1ccccc1F
InChIKey: NSZFUYCPGKECED-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.96, ALogP 5.46, HBA 6, HBD 2, PSA 83.29, QED 0.4