lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIKey: MXNLHAGXHFWJTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.54, ALogP 6.1, HBA 6, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): CCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIKey: CWQIBOADRQLLDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.61, ALogP 7.08, HBA 6, HBD 1, PSA 82.06, QED 0.17
Compound (SMILES): CCOCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: WMDITBUCSIRSPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 5.3, HBA 5, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: LMAFXMUKSGANBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.54, ALogP 7.36, HBA 5, HBD 1, PSA 64.99, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SLVNNKYLCXGBRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 521.45, ALogP 6.13, HBA 6, HBD 2, PSA 83.04, QED 0.24
Compound (SMILES): Cc1cc(SCC(C)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: PBXINEIAHPXNFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.45, ALogP 5.28, HBA 4, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN(C)CCCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ORUZGPZBQHLJFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.01, ALogP 5.51, HBA 6, HBD 2, PSA 83.04, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN(CCCl)CCCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KHUZCOTZBCNBNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.48, ALogP 6.12, HBA 6, HBD 2, PSA 83.04, QED 0.23
Compound (SMILES): CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: SAWAYEJQVOZQER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 464.45, ALogP 5.44, HBA 6, HBD 3, PSA 105.82, QED 0.34
Compound (SMILES): CC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CNN=Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIKey: FIIKSEKOMMTRHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.49, ALogP 6.08, HBA 7, HBD 3, PSA 116.55, QED 0.21
Compound (SMILES): CCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: MYJXROCQWAHVTL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.5, ALogP 5.61, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N=NN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: MESVMZQNJJNYHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.52, ALogP 6.42, HBA 7, HBD 2, PSA 107.76, QED 0.22
Compound (SMILES): CSCOC(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: LWBVIUDQBHYATP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 5.91, HBA 5, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCOC(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIKey: VTRLOGBNKIHDOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.4, ALogP 4.34, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N=NN(C)CO)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: MQKLAFRFDQSOSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.52, ALogP 5.74, HBA 8, HBD 3, PSA 127.99, QED 0.15
Compound (SMILES): CNN=Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1Cl
InChIKey: ORKOWUCKOXFVBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.94, ALogP 5.71, HBA 7, HBD 3, PSA 116.55, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N=NN(C)CO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CRNMRKUVIVTISX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 468.52, ALogP 4.72, HBA 8, HBD 3, PSA 127.99, QED 0.19
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)C[S+]([O-])c1ccc(OCC(=O)O)c(C)c1
InChIKey: NIFQJGGFYUGBGD-WYXXSATOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 4.07, HBA 5, HBD 1, PSA 88.05, QED 0.51
Compound (SMILES): O=C(CCCc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: JHGAHFOLZKFSMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 362.47, ALogP 3.87, HBA 3, HBD 0, PSA 34.47, QED 0.67
Compound (SMILES): O=C(CCc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: LLIWRPOUHNYXHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)ccc1OCC(=O)O
InChIKey: MOYBWNXSKZNSDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.54, ALogP 6.23, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)N1CCOCC1
InChIKey: PCRPRLYOULVIGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.31, ALogP 4.4, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CCCC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XPBPUSUVGMNYAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.95, ALogP 4.48, HBA 5, HBD 0, PSA 60.77, QED 0.55
Compound (SMILES): Cc1c(CCCC(=O)N2CCOCC2)c2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: BCVYHMWMEKYBSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.95, ALogP 4.83, HBA 3, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCOCC1
InChIKey: YFXYLXOHDNYDNC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 272.35, ALogP 2.35, HBA 2, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): COc1ccc2[nH]c(C)c(CCCC(=O)N3CCOCC3)c2c1
InChIKey: KOYHEKNMLUVYGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 316.4, ALogP 2.67, HBA 3, HBD 1, PSA 54.56, QED 0.92
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCCC(=O)N1CCOCC1
InChIKey: QLGMMHMZMIRANT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 320.82, ALogP 3.31, HBA 2, HBD 1, PSA 45.33, QED 0.94
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: HPVMFLPLCWKVQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 371.48, ALogP 3.57, HBA 3, HBD 1, PSA 65.64, QED 0.89
Compound (SMILES): O=C(CCCc1cn(Cc2ccccc2)c2ccccc12)N1CCNCC1
InChIKey: XJTPCVXPIDTPDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 361.49, ALogP 3.44, HBA 3, HBD 1, PSA 37.27, QED 0.73
Compound (SMILES): COC1(c2cc(F)cc(OCCc3c[nH]c4ccccc34)c2)CCOCC1
InChIKey: LYNLBUMGSPPBMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in rat peritoneal leukocytes
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.44, ALogP 4.58, HBA 3, HBD 1, PSA 43.48, QED 0.69
Compound (SMILES): COc1ccc(CSC[C@@H](NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1
InChIKey: NSQYSRGSMDKYQP-ISSPZXTRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 706.93, ALogP 3.83, HBA 8, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](CCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: BWXUZGIOAQNMTO-LJISPDSOSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 305.33, ALogP -0.18, HBA 7, HBD 3, PSA 100.63, QED 0.71
Compound (SMILES): CCc1nnn(CC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1CC
InChIKey: FXQCJXAAIBCLTL-QNWHQSFQSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.34, ALogP -0.73, HBA 7, HBD 3, PSA 100.63, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2)nnn1CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NHLLNRIBZYPEHA-LQKXBSAESA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.36, ALogP 0.13, HBA 7, HBD 3, PSA 100.63, QED 0.72
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CC(=O)NC2=N)c1Cl
InChIKey: YKHVIGACMSKZNP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 567.84, ALogP 4.48, HBA 7, HBD 4, PSA 136.51, QED 0.33
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2C)c1Cl
InChIKey: PRJDABIRCYRZFL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 552.87, ALogP 5.85, HBA 7, HBD 2, PSA 95.92, QED 0.38
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(C)=N)c1Cl
InChIKey: JKXFAJKKAORNCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 540.86, ALogP 6.05, HBA 6, HBD 3, PSA 107.41, QED 0.25
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C(=N)N)c1Cl
InChIKey: HMYQDPPZFYBXFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.85, ALogP 4.94, HBA 6, HBD 4, PSA 133.43, QED 0.25
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2)c1Cl
InChIKey: QBKJMJCFJKCLRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 536.83, ALogP 5.86, HBA 7, HBD 2, PSA 98.14, QED 0.31
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2C)c1Cl
InChIKey: BPIRVUNGRNOYQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.86, ALogP 6.17, HBA 7, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Inhibition of rat F10a
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)c2ncc[nH]2)c1Cl
InChIKey: IMKBPDVOEPDKGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 565.87, ALogP 5.98, HBA 7, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CCNC(=O)N(C)Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: GZEOQAVNIFNYJR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 570.89, ALogP 5.78, HBA 6, HBD 3, PSA 112.66, QED 0.32
Compound (SMILES): CC(C)C1=NN(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: VWHMIBZPSCSKIJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.55, ALogP 4.24, HBA 5, HBD 2, PSA 119.38, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCC2)c2ccccc21
InChIKey: PQYMKJVIPJSEGN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 4.78, HBA 5, HBD 2, PSA 119.38, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCCC2)c2ccccc21
InChIKey: KUJCTAHPIZEHFR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 532.64, ALogP 5.56, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZJQCLCIESPIJML-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 570.69, ALogP 5.8, HBA 5, HBD 2, PSA 119.38, QED 0.44
Compound (SMILES): CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZTXHKCJFLAZPND-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 4.18, HBA 4, HBD 2, PSA 102.31, QED 0.74
Compound (SMILES): CC(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: YIJLFMDJGOFZJH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.14, HBA 5, HBD 2, PSA 119.38, QED 0.62
Compound (SMILES): CC(C)CCN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BYGRIQRULBMRSE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 490.6, ALogP 5.6, HBA 4, HBD 2, PSA 102.31, QED 0.5
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)N2CCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: UXINEYOTANXNMI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 4.17, HBA 5, HBD 2, PSA 122.62, QED 0.56
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: LWFUCTBCDZRRHU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 596.73, ALogP 6.34, HBA 5, HBD 2, PSA 119.38, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: AZYWHZJBCDCHPW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 552.63, ALogP 5.74, HBA 5, HBD 2, PSA 119.38, QED 0.35
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: YMDDEXCAAGMUQT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 530.63, ALogP 5.31, HBA 5, HBD 2, PSA 119.38, QED 0.48
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCCC2)C1=O)Nc1cccc(C(=O)O)c1
InChIKey: VDUORUDYIONOJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 544.65, ALogP 5.7, HBA 5, HBD 2, PSA 119.38, QED 0.44
Compound (SMILES): CC1CCCC1C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZRUPEKXQFRVJGS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.65, ALogP 5.56, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: TVUIMMHGHOEKIU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 532.64, ALogP 5.09, HBA 5, HBD 2, PSA 119.38, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: KUMXVVRZKVAOBR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.67, ALogP 5.48, HBA 5, HBD 2, PSA 119.38, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HUOIRVSSWJKCQP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 564.71, ALogP 5.64, HBA 6, HBD 2, PSA 119.38, QED 0.38
Compound (SMILES): CN(CC(=O)O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: LYFCUJOHWZHCFV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 561.68, ALogP 4.99, HBA 6, HBD 2, PSA 122.62, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: XBCHLNQAORMUKD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 596.71, ALogP 4.33, HBA 7, HBD 2, PSA 153.52, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(OCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VNWAZONWSAWPPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 548.64, ALogP 4.93, HBA 6, HBD 2, PSA 128.61, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)NS(C)(=O)=O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: XTIUEMKXEZCGSM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 595.72, ALogP 4.16, HBA 7, HBD 2, PSA 145.32, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: HPXBSMGSDZHMIW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 542.64, ALogP 4.65, HBA 7, HBD 2, PSA 136.54, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VLYZWOUEQOSDIN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 558.64, ALogP 4.81, HBA 7, HBD 2, PSA 140.97, QED 0.43
Compound (SMILES): CN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1
InChIKey: FYQXEGHPESKWGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 571.69, ALogP 4.75, HBA 8, HBD 2, PSA 139.78, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(Cc3nnn[nH]3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: RTINXANTUWQPRL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 556.67, ALogP 4.57, HBA 7, HBD 2, PSA 136.54, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: NNMKTACSCZBLRL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 588.74, ALogP 5.27, HBA 8, HBD 2, PSA 136.54, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cccc(C(=O)O)c3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: WFEXFFRNIOUBQX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 594.71, ALogP 6.83, HBA 5, HBD 2, PSA 119.38, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3csc(C(=O)O)n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: OAZDJRNJSBWCHA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 601.73, ALogP 6.29, HBA 7, HBD 2, PSA 132.27, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(C(=O)O)co3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZAYFSWRWHALHQG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 585.66, ALogP 5.82, HBA 7, HBD 2, PSA 145.41, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3ccc(C(=O)O)o3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VCBHARIFOKYMTC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 584.67, ALogP 6.43, HBA 6, HBD 2, PSA 132.52, QED 0.31
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: HJHOQAZDCWIAIH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 544.65, ALogP 5.24, HBA 5, HBD 2, PSA 119.38, QED 0.45
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: NNOLAMDMDMSDDD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.68, ALogP 5.63, HBA 5, HBD 2, PSA 119.38, QED 0.39
Compound (SMILES): O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2noc(=O)[nH]2)c1
InChIKey: DGKMBNVRIZTNTK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 570.65, ALogP 4.95, HBA 7, HBD 2, PSA 140.97, QED 0.39
Compound (SMILES): O=C(O)CSc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: YKVYNYOOVAWIKJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 576.72, ALogP 5.79, HBA 6, HBD 2, PSA 119.38, QED 0.35
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Antagonist activity against CCK2 receptor estimated from single shifts of pentagastrin concentration-effect curves in the isolated rat stomach
Measurement: Kd = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 477.61, ALogP 5.89, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3ccn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: NMRHHKUTBQFJAA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3cnn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ABYTWJURXOUFNH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3c(ccn3CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ONZZXSSEWMDVCA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3c(cnn3CC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ZSHZRWZSUCZXMC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc3c2ccn3CC(=O)O)N=C(C2CCCCC2)c2ccccc21
InChIKey: CKFFHZHALRTQOD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 571.68, ALogP 5.51, HBA 6, HBD 2, PSA 124.31, QED 0.37
Compound (SMILES): Cc1cc(=O)c2c(O)c(O)c(O)c(CC(C)C)c2o1
InChIKey: ADNKLAAIRXDEOP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 264.28, ALogP 2.42, HBA 5, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): Cc1oc2c(CC(C)C)c(O)c(O)c(O)c2c(=O)c1-c1ccc(-c2c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c2=O)cc1
InChIKey: NVRYRFIEVFCEGP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.64, ALogP 6.48, HBA 10, HBD 6, PSA 181.8, QED 0.12
Compound (SMILES): Cc1oc2c(CC(C)C)c(O)c(O)c(O)c2c(=O)c1-c1ccccc1
InChIKey: VOKVHQWUUIPROY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.38, ALogP 4.08, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
InChIKey: YIHCHMWFJKTKDU-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.85, ALogP 2.2, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JQUBXCDDRXAMLF-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: HMQUFUXKXUSFFV-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.75, ALogP 2.82, HBA 8, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: QMJFSSNSVVHFPD-IXPVHAAZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.75, ALogP 2.66, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21
InChIKey: XUIYCLQDMOOVSQ-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: LJLMHEFJMXWPHX-CKUKBARFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.33, ALogP 2.72, HBA 9, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: ANLGHWMSNKUOET-NVMQTXNBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 301.76, ALogP 0.49, HBA 8, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-HOJIFOFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in isolated guinea pig ileum assessed as inhibition of electrically-evoked myenteric muscle contraction
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in isolated guinea pig ileum assessed as inhibition of electrically-evoked myenteric muscle contraction
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: GDFBPHMKQXUQTN-AFXVXQJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in isolated guinea pig ileum assessed as inhibition of electrically-evoked myenteric muscle contraction
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 553.62, ALogP -0.27, HBA 7, HBD 7, PSA 199.95, QED 0.24
Compound (SMILES): C=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC=C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: PRTORGAXMSTSIY-LIONHTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in isolated guinea pig ileum assessed as inhibition of electrically-evoked myenteric muscle contraction
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 579.65, ALogP 0.31, HBA 7, HBD 7, PSA 199.95, QED 0.13
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: HBNSQSNPXUBONS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.45, ALogP 4.66, HBA 6, HBD 2, PSA 95.85, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: SVFWZNDJPVECNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.48, ALogP 4.87, HBA 6, HBD 2, PSA 103.17, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: RHCFFZIVATXZJH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.46, ALogP 3.89, HBA 6, HBD 3, PSA 115.15, QED 0.43
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: LMFNLMCNYBKJLS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.49, ALogP 4.14, HBA 6, HBD 3, PSA 115.15, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: NDUMZOLPMLYHLT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.45, ALogP 4.66, HBA 6, HBD 2, PSA 95.85, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCF)CC2
InChIKey: QVRVXSZKCXFBTE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)butyl)-2,3-dimethoxybenzamide from sigma-1 receptor in mouse EMT6 cell membranes after 60 mins by Scatchard plot analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.55, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)ccc1OCCF)CC2
InChIKey: IRFSOVRQSWDTBI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.42, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCC[18F])CC2
InChIKey: QVRVXSZKCXFBTE-KPVNRNJOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.55, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(OC)c1OCC[18F])CC2
InChIKey: RBJDJJAQQGIHMG-KPVNRNJOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 586.44, ALogP 4.23, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): CNc1nc(C#N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: AZMCJQGMBZKTHT-JWUFEOHASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.28, ALogP 0.28, HBA 10, HBD 5, PSA 212.94, QED 0.35
Compound (SMILES): CNc1nc(C(N)=O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: STZXCBVAQATUIT-WUUFAPOGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.3, ALogP -0.49, HBA 10, HBD 6, PSA 232.24, QED 0.26
Compound (SMILES): CNc1nc(C(=O)O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: GUOMGUSMLUKJOQ-WUUFAPOGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.28, ALogP 0.1, HBA 10, HBD 6, PSA 226.45, QED 0.28
Compound (SMILES): C#Cc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: JVOQZLLPAUDWBN-HTQGBYLWSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.29, ALogP 0.39, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CSDUUNOZBMGMHZ-CUPIEXAXSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 798.92, ALogP 1.26, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: OFUMALJRWRDDLP-BZIRYSOJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 511.37, ALogP 2.07, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(CO)C[C@H]12
InChIKey: AKDCPDVILNDGAL-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 481.19, ALogP 0.89, HBA 8, HBD 4, PSA 142.62, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIKey: GHMVWKJOLWGSGQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-induced inositol phosphate formation
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.12, ALogP 0.44, HBA 7, HBD 5, PSA 170.69, QED 0.21
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity at mGluR1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: WYDKPFPQRLGAOB-JOCHJYFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 2.91, HBA 3, HBD 3, PSA 91.22, QED 0.49
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: SVFOIQSLZVLTQL-GDLZYMKVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST2 receptor
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 508.67, ALogP 4.89, HBA 3, HBD 3, PSA 91.22, QED 0.27