lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCCC(C(=O)O)C3)c1
InChIKey: LPTAIEHCYZVDKZ-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.49, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC3CC(=O)O)c1
InChIKey: STMQJGCAFZYVJO-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.46, ALogP 5.66, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(n2)CCC3CC(=O)O)c1
InChIKey: JLEQEHJFOVZXHU-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.48, ALogP 5.45, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc3c(ccn3CC(=O)O)c2)c1
InChIKey: OYBMHHFUOSHEIX-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 385.46, ALogP 5.59, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): Cc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: KNSQGETUHCUBIQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.5, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(O)CC1COc2cc(OCc3cccc(-c4csc5ccccc45)c3)ccc21
InChIKey: BUMSVQQHHDPPGL-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.5, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): O=C(O)CC1COc2cc(OCc3cccc(-c4ccc5sccc5c4)c3)ccc21
InChIKey: ZOJBLBQNRWETFF-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.5, ALogP 6.1, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1-c1c(C)cccc1C
InChIKey: NTLYITJZTYVBSH-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.49, ALogP 5.51, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-c1cc(COc2ccc3c(c2)OCC3CC(=O)O)ccc1OCc1ccccc1
InChIKey: AVQXKVZGOLJRIA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 494.59, ALogP 7.08, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: QKZMSRYTGJPYPA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): Cc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1
InChIKey: AQKJHSVMUFRPBD-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.49, ALogP 5.81, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1cccnc1O2
InChIKey: ZCSQZBVTVLZRJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.78, ALogP 2.82, HBA 5, HBD 1, PSA 49.75, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1cccnc1O2
InChIKey: RGWQQGRBCBEASR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM09151-2 from human cloned dopamine D4 receptor expressed in insect Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.9, ALogP 4.74, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(CCc3ccccc3)CC1)c1cccnc1O2
InChIKey: KMWUPPLGFWGMEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM09151-2 from human cloned dopamine D4 receptor expressed in insect Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.93, ALogP 4.78, HBA 5, HBD 0, PSA 40.96, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2
InChIKey: VJUWCGANMBDVKL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM09151-2 from human cloned dopamine D4 receptor expressed in insect Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.92, ALogP 4.87, HBA 5, HBD 0, PSA 40.96, QED 0.69
Compound (SMILES): OCCOCCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1
InChIKey: GTVOJGQRQIZKFZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-MK-912 from human cloned adrenergic alpha2A receptor expressed in insect Sf9 membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.88, ALogP 2.55, HBA 7, HBD 1, PSA 70.42, QED 0.77
Compound (SMILES): CN1CCC(NC2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1
InChIKey: MSNNLWDRHCHMHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.83, ALogP 3.6, HBA 5, HBD 1, PSA 49.75, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)N=C(NC1CCN(Cc3ccccc3)CC1)c1cccnc1O2
InChIKey: JIXGNLVXUHTAKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.93, ALogP 5.17, HBA 5, HBD 1, PSA 49.75, QED 0.64
Compound (SMILES): Clc1ccc2c(c1)N=C(NCCN1CCOCC1)c1cccnc1O2
InChIKey: VXQVWOMDFJJBFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 2.84, HBA 6, HBD 1, PSA 58.98, QED 0.91
Compound (SMILES): Clc1ccc2c(c1)N=C(NCCN1CCCCC1)c1cccnc1O2
InChIKey: JQWKOVNMSGDRRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 356.86, ALogP 3.99, HBA 5, HBD 1, PSA 49.75, QED 0.9
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SIEDMRDHKJJFRF-WLHGVMLRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM09151-2 from human cloned dopamine D4 receptor expressed in insect Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): O=C(Nc1ccncc1)c1cnccc1Cl
InChIKey: HJZNGTNPBGQDFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 233.66, ALogP 2.38, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccccc3O)C[C@]21C
InChIKey: NAZQWSLLGZTINH-ZAOXFQOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(O)c3)C[C@]21C
InChIKey: HDZBHKRVQWJQRV-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccc(O)cc3)C[C@]21C
InChIKey: FTDOYKPDVYTZMT-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.52, ALogP 2.62, HBA 9, HBD 1, PSA 133.27, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(N)=O)c3)C[C@]21C
InChIKey: IFWPDDCHZMBABO-LUCMVCSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as calcium mobilization after 1 hrs by fluorescence analysis
Measurement: EC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.54, ALogP 2.02, HBA 9, HBD 1, PSA 156.13, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C#N)c3)C[C@]21C
InChIKey: CRWFKZALVDZGQH-ASOMPUMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.53, ALogP 2.79, HBA 9, HBD 0, PSA 136.83, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(OC(F)(F)F)c3)C[C@]21C
InChIKey: LGYPRADLXLVRRN-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.51, ALogP 3.82, HBA 9, HBD 0, PSA 122.27, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(F)(F)F)c3)C[C@]21C
InChIKey: JDHFDTLZULYUQL-CGPRNCPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 538.52, ALogP 3.94, HBA 8, HBD 0, PSA 113.04, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccco3)C[C@]21C
InChIKey: KVNBXBOAZWKQFX-KEXDCPCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccoc3)C[C@]21C
InChIKey: YEMJIEJNGXCFLZ-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.48, ALogP 2.51, HBA 9, HBD 0, PSA 126.18, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3ccsc3)C[C@]21C
InChIKey: DLBOMDPTYMCXRF-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as [35S]GTP-gamma-S binding after 3 hrs by liquid scintillation counting
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4o3)C[C@]21C
InChIKey: YEBDIBDPJLLKGZ-KQCCJRFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 510.54, ALogP 3.66, HBA 9, HBD 0, PSA 126.18, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4s3)C[C@]21C
InChIKey: YDSNZRKSDXFLBU-ULPLKVAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 526.61, ALogP 4.13, HBA 9, HBD 0, PSA 113.04, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3csc4ccccc34)C[C@]21C
InChIKey: JGWKXFYZDYSKQR-GACSAELKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.61, ALogP 4.13, HBA 9, HBD 0, PSA 113.04, QED 0.33
Compound (SMILES): C/C=C\C(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: RZQBFSLQLZYXNW-QQESDJKGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.49, ALogP 2.18, HBA 8, HBD 0, PSA 113.04, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccco3)C[C@]21C
InChIKey: BTVVVOJWIIFSJS-GRTRAUACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells assessed as calcium mobilization after 1 hrs by fluorescence analysis
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IIGNHLGKWYVILK-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.46, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: YOKPZBZRCWUFCU-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 378.45, ALogP 4.25, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n(CCN2CCOCC2)c1=O
InChIKey: FNALEXLCSSYSEC-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.49, ALogP 2.4, HBA 5, HBD 1, PSA 63.57, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: FSWLXRJYHBRXTL-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 392.47, ALogP 4.64, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2ccccc2n(CCN2CCOCC2)c1=O
InChIKey: UZQMKLSTQCCQDT-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.52, ALogP 2.79, HBA 5, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O
InChIKey: ZIGXYXLJFMRIJW-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.44, ALogP 3.21, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: VJOYYECZKLYWBV-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 = 2447 nM (pChEMBL 5.610000133514404)
Descriptors: MW 556.7, ALogP 4.04, HBA 11, HBD 2, PSA 118.16, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ncco4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: HSHDMLKUROTFFL-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 546.66, ALogP 3.64, HBA 12, HBD 2, PSA 131.3, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4ccco4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: WTSZLPJRFYTKQX-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 545.67, ALogP 4.24, HBA 11, HBD 2, PSA 118.41, QED 0.28
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: IMRNKQWAMWWEKR-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.74, ALogP 4.71, HBA 11, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: MFRXDBPALKWKBL-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: LIEHUWSBANPUKO-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccc(F)cc4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: FETFATXUVPPWGM-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.65, ALogP 4.87, HBA 10, HBD 2, PSA 105.27, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: OPFNFKIYQOOQMS-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cc(F)cc(F)c4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
InChIKey: XYVHEZGROKPBMY-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 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 563.64, ALogP 5, HBA 10, HBD 2, PSA 105.27, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4nccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: YVTUFHUULMAJPN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 548.7, ALogP 4.43, HBA 12, HBD 2, PSA 118.16, QED 0.29
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: UEIDWGGSGUODLX-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.68, ALogP 3.22, HBA 12, HBD 2, PSA 120.87, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccccn4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: SLNKOWIAWCBJGZ-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4cccnc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: JISRCHCXKMPPJP-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
InChIKey: RIQJIFBZCJKJLX-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.67, ALogP 4.37, HBA 11, HBD 2, PSA 118.16, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2cccc(O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KBDDMDHJOCKTJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 472.76, ALogP 6.77, HBA 4, HBD 2, PSA 67.15, QED 0.34
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1
InChIKey: RHTSHAPSXDVMKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 586.9, ALogP 7.78, HBA 6, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): Cc1c(C(=O)Nc2ccc(O)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AONQVKRIOAZBTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.76, ALogP 6.77, HBA 4, HBD 2, PSA 67.15, QED 0.32
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: MDCYCOKLZVSKNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in MCF7 cells co-transfected CPTI DR1-type RE after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 586.9, ALogP 7.78, HBA 6, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2cccc3ccccc23)cc1
InChIKey: RSHGFBUYPYIISA-DVNIKIMTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.5, ALogP 5.25, HBA 5, HBD 0, PSA 43.07, QED 0.42
Compound (SMILES): Br.OCC/N=c1\nc(-c2ccccc2)n(-c2cccc3ccccc23)s1
InChIKey: TWRRSNCPACPWAD-ANVLNOONSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.44, ALogP 3.65, HBA 5, HBD 1, PSA 50.41, QED 0.61
Compound (SMILES): Br.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1
InChIKey: GRXQLJNCVJPPHQ-DVNIKIMTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.5, ALogP 5.25, HBA 5, HBD 0, PSA 43.07, QED 0.42
Compound (SMILES): Br.OCC/N=c1\nc(-c2cccc3ccccc23)n(-c2ccccc2)s1
InChIKey: MZVXHICWKICWDW-ANVLNOONSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.44, ALogP 3.65, HBA 5, HBD 1, PSA 50.41, QED 0.61
Compound (SMILES): Br.Cc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1
InChIKey: DFXXVLGFNQFCOG-INTLEYBYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 282.37, ALogP 2.74, HBA 5, HBD 0, PSA 43.07, QED 0.74
Compound (SMILES): Br.CCCCCc1n/c(=N\Cc2cccnc2)sn1-c1ccccc1
InChIKey: HQRNKUZRMBYADA-UXJRWBAGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.48, ALogP 4.16, HBA 5, HBD 0, PSA 43.07, QED 0.61
Compound (SMILES): Cl.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: DBBUHFMDWXWALQ-CMBBICFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 297.38, ALogP 2.49, HBA 5, HBD 1, PSA 50.41, QED 0.8
Compound (SMILES): Cl.c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2cccc3ccccc23)cc1
InChIKey: WQJOKNQGUVAJAD-DVNIKIMTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.5, ALogP 5.25, HBA 5, HBD 0, PSA 43.07, QED 0.42
Compound (SMILES): CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1.Cl
InChIKey: FQSIWXLACXZGAP-ANVLNOONSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.49, ALogP 4.7, HBA 5, HBD 0, PSA 39.41, QED 0.58
Compound (SMILES): Br.c1ccc(-c2n/c(=N\CCN3CCOCC3)sn2-c2ccccc2)cc1
InChIKey: FKNHRMUKOAZFLE-ANVLNOONSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.49, ALogP 2.83, HBA 6, HBD 0, PSA 42.65, QED 0.7
Compound (SMILES): CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: SKAXWVTXUKFKRY-VHEBQXMUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 339.42, ALogP 3.06, HBA 6, HBD 0, PSA 56.48, QED 0.67
Compound (SMILES): Br.c1ccc(Cn2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIKey: LQZHFQXODYIMRP-FKWCIMQXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.47, ALogP 4.16, HBA 5, HBD 0, PSA 43.07, QED 0.54
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1
InChIKey: PCJJNURFVMXJPE-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.44, ALogP 1.88, HBA 6, HBD 2, PSA 103.73, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]c(Br)cc2c1=O
InChIKey: UAFLFKVRPASPTL-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.31, ALogP 2.33, HBA 6, HBD 2, PSA 103.73, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1
InChIKey: HXNBYYPGRZHDKJ-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 4.42, HBA 7, HBD 2, PSA 92.52, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1F
InChIKey: GTHLYJPWZLZDPE-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 423.49, ALogP 4.42, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCOCC3)o2)cc1)c1ccccc1F
InChIKey: MUIPFQAYLPYEPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 425.46, ALogP 3.26, HBA 7, HBD 2, PSA 92.52, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCOCC3)o2)cc1)c1ccccc1F
InChIKey: BZCRYUMMFUBHKD-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCC3)o2)cc1)c1ccccc1F
InChIKey: BVEQYIGPZVYYSV-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.47, ALogP 4.03, HBA 6, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: BHOFLUAFALWPKK-IAGOWNOFSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.52, ALogP 4.8, HBA 6, HBD 2, PSA 83.29, QED 0.49
Compound (SMILES): CN1CCN(CCCNc2nnc(-c3ccc(NC(=O)c4ccccc4F)cc3)o2)CC1
InChIKey: ZLBWTGJVWXPRFH-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.51, ALogP 3.18, HBA 7, HBD 2, PSA 86.53, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCC(F)(F)CC3)o2)cc1)c1ccccc1F
InChIKey: JPCKZRYOJOWONY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 459.47, ALogP 4.66, HBA 6, HBD 2, PSA 83.29, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCC(F)CC3)o2)cc1)c1ccccc1F
InChIKey: XLBYUGKZWZMFEL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.48, ALogP 4.36, HBA 6, HBD 2, PSA 83.29, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3C[C@@H]4CC[C@H]3C4)o2)cc1)c1ccccc1F
InChIKey: ZZEZKGRHVIQWTI-APWZRJJASA-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 435.5, ALogP 4.41, HBA 6, HBD 2, PSA 83.29, QED 0.51
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCc1ccccc1
InChIKey: JGRKLZOYDCJADH-AWEZNQCLSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.35, ALogP 1.25, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccs1
InChIKey: BNNRSCBPHPLKSC-JTQLQIEISA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.35, ALogP 0.92, HBA 4, HBD 1, PSA 73.2, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccc(Cl)cc1
InChIKey: UOSJMPWHXCJRPO-ZDUSSCGKSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.76, ALogP 1.51, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: RJDRVPZZIUCYOD-SFHVURJKSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.31, ALogP 3.76, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HOTVTJAOELXOOP-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.29, ALogP 1.83, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCC[C@H]2C#N)cc1OC1CCCC1
InChIKey: BEJSIQLVRYUNRD-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.44, ALogP 2.26, HBA 5, HBD 1, PSA 91.66, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(Cl)cccc1Cl
InChIKey: CEQDXLZRRYUVKY-VIFPVBQESA-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 326.18, ALogP 2.24, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(-c2cccs2)cc1
InChIKey: BJKYXNIAGSVTCP-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.42, ALogP 2.66, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: FJWRWAFBWCAAQZ-SFHVURJKSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.39, ALogP 2.6, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: INDDLILZWSZTPZ-INIZCTEOSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C#N)c1
InChIKey: DTKPPUMQPVCMBK-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.37, ALogP 0.49, HBA 5, HBD 1, PSA 99.5, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITQFEESMKGHJPM-QHCPKHFHSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 481.55, ALogP 2.3, HBA 5, HBD 1, PSA 79.68, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1
InChIKey: TXILAFXSFBBAJD-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.39, ALogP 0.85, HBA 4, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HNYOSYHIRFAFLV-FQEVSTJZSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.48, ALogP 2.58, HBA 4, HBD 2, PSA 102.3, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: TZAGITFKZZAYTH-IBGZPJMESA-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 429.5, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MMSXBRWGWZXQBP-DEOSSOPVSA-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 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.58, ALogP 2.61, HBA 5, HBD 1, PSA 96.75, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1
InChIKey: PBCGPJOUIDJSHJ-LBPRGKRZSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.35, ALogP 0.85, HBA 6, HBD 1, PSA 103.91, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cn(CC(=O)NCC(=O)N3CCC[C@H]3C#N)nn2)CC1
InChIKey: KFZZQZJGMJGLDZ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 446.51, ALogP -0.03, HBA 9, HBD 1, PSA 136.69, QED 0.67
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccccc1
InChIKey: CXSUVQOSBPNFDM-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.04, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1
InChIKey: JELRFPRTNDTTHM-AWEZNQCLSA-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 331.42, ALogP 1.32, HBA 3, HBD 2, PSA 78.51, QED 0.87