lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WRFDVWJMOYKIII-FRVWVGAISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1238.87
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: KJDUOKCGMSIBIC-REVPGNRISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1197.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: VBCVGVFQPMHIIF-BHOFPIRXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1584.24
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: NVAWGHCXUQRXLB-AQPQCNDHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1336.95
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LYOJIMKKOGLBNP-ZORMTNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1723.36
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: ZJZDXGQUNVNYQP-WEIVSFBVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1689.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: DMMUAYZKIXMLRE-AHPGSYNGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][LTT]SRIF28 from human cloned sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1667.63
Compound (SMILES): c1coc(C2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): c1coc([C@H]2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-SSDOTTSWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): c1coc([C@@H]2CCCN2)c1
InChIKey: LIFJPSLQRGQNMM-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 137.18, ALogP 1.7, HBA 2, HBD 1, PSA 25.17, QED 0.64
Compound (SMILES): Cc1ccc(C2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): Cc1ccc([C@H]2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): Cc1ccc([C@@H]2CCCN2)o1
InChIKey: LGGXPKQFJZIICN-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 151.21, ALogP 2.01, HBA 2, HBD 1, PSA 25.17, QED 0.66
Compound (SMILES): CN1CCCC1c1ccco1
InChIKey: KMVFIIBYOFOADI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1c1ccco1
InChIKey: KMVFIIBYOFOADI-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): CN1CCC[C@H]1c1ccco1
InChIKey: KMVFIIBYOFOADI-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 151.21, ALogP 2.05, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): Cc1ccc(C2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): Cc1ccc([C@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-SECBINFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCCCC1
InChIKey: KAVDYGLQJSKSIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.45, ALogP 3.97, HBA 3, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCCO
InChIKey: YYKPAYYZCCQSFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 305.36, ALogP 1.63, HBA 4, HBD 4, PSA 104.45, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccccc3)sc2NC(N)=O)CC1
InChIKey: YJSLIKPGKFXTDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.44, ALogP 2.29, HBA 4, HBD 2, PSA 78.67, QED 0.9
Compound (SMILES): NCCNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O
InChIKey: RNWYIAWCONJCSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 304.38, ALogP 1.59, HBA 4, HBD 4, PSA 110.24, QED 0.67
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O
InChIKey: QGFBDWVVQGXJTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.4, ALogP 1.85, HBA 4, HBD 4, PSA 96.25, QED 0.61
Compound (SMILES): CN(C)CCNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O
InChIKey: CVPFIDSMZYYLHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.43, ALogP 2.2, HBA 4, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CNC(C)C)CC4)cc2)CC3)cc1
InChIKey: KQUWVLACXDJRHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 498.55, ALogP 5.13, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CNC5CCCC5)CC4)cc2)CC3)cc1
InChIKey: PHCYXJMLLYDVJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 524.59, ALogP 5.67, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1
InChIKey: VNHRSGCBTKUBAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 510.56, ALogP 5.23, HBA 5, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCCCC1
InChIKey: WLWHNXMTVCKXGI-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 343.39, ALogP 4.25, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(CC(F)(F)F)C2CCCCC2)cc1)C(F)(F)F
InChIKey: UVKZPYBKHMVGSW-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.36, ALogP 4.79, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)=O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: GZMFYPWWSXGVTC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation by HTRF assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.55, ALogP 5.28, HBA 8, HBD 1, PSA 104.45, QED 0.29
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIKey: UYMSIPINLJNNOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.59, ALogP 5.46, HBA 8, HBD 2, PSA 107.61, QED 0.26
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met by HTRF assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: ATQNZOMJKQGZHT-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS receptor
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 497.55, ALogP 1.64, HBA 9, HBD 4, PSA 157.28, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)Nc1ccc2cc(C(=O)N[C@H](C(=O)O)C3CCCCC3)ccc2c1
InChIKey: HRCRPPQIRDMMOC-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 493.99, ALogP 6.21, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cccc1Cl
InChIKey: SYEKIFOUPHJXCG-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.41, ALogP 6.55, HBA 3, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: MDSYFZKKBWNDJW-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 513.42, ALogP 6.09, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: LPGOCWBNYPXSCE-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.57, ALogP 5.86, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC(O)C1
InChIKey: PEJHUYTWYJXSMC-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 215.3, ALogP -0.96, HBA 4, HBD 3, PSA 92.58, QED 0.51
Compound (SMILES): [N-]=[N+]=NC1CCN(C(=O)[C@@H](N)CCCCN)C1
InChIKey: SSCKJTXGMUKYBW-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 0.35, HBA 4, HBD 2, PSA 121.11, QED 0.3
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN
InChIKey: BEXSRKUIBIGLOG-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 224.31, ALogP -0.04, HBA 4, HBD 2, PSA 96.14, QED 0.64
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCCCN
InChIKey: RVIRSPCRFRPYII-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 238.34, ALogP 0.35, HBA 4, HBD 2, PSA 96.14, QED 0.68
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCCc2ccccc21
InChIKey: LZCBHBRXONHBKI-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.37, ALogP 1.42, HBA 3, HBD 2, PSA 72.35, QED 0.79
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCSC1
InChIKey: DWAKHDJEQWYPSW-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.47, ALogP 1.94, HBA 5, HBD 2, PSA 84.66, QED 0.7
Compound (SMILES): Nc1nc(NCc2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: DSZIETIFPPOGBK-IBGZPJMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.47, ALogP 2.84, HBA 7, HBD 4, PSA 140.04, QED 0.36
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2ccc(CC(C)(N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: VTHDVXIFEQQBDD-FXBVVIMESA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.52, ALogP 3.79, HBA 7, HBD 4, PSA 140.04, QED 0.34
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2ccc(C(N)CC(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: LOCFHKGLFJWAJO-QMRFKDRMSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.5, ALogP 3.92, HBA 7, HBD 4, PSA 140.04, QED 0.35
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)cc2)cc1OC1CCCC1
InChIKey: KVPPJCAMDSECSA-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 5.25, HBA 5, HBD 3, PSA 93.81, QED 0.38
Compound (SMILES): Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIKey: UVQUGMFVHPEDLT-XADRRFQNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.53, ALogP 5.34, HBA 6, HBD 3, PSA 124.35, QED 0.29
Compound (SMILES): Nc1nc(OC(c2ccccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: FSCFHAGDJFDLFG-HXBUSHRASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.46, ALogP 4.62, HBA 7, HBD 3, PSA 137.49, QED 0.32
Compound (SMILES): Nc1nc(OC(c2ccccc2-n2ccc(C(F)(F)F)n2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: ISRMFGJXBMZSMJ-BJQOMGFOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 566.46, ALogP 4.57, HBA 8, HBD 3, PSA 142.17, QED 0.26
Compound (SMILES): Cc1ccc([C@@H]2CCCN2C)o1
InChIKey: NTRCVGKENRJOLL-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 165.24, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): CN(CCN)C(=O)c1cc(-c2ccccc2)sc1NC(N)=O
InChIKey: UMSXQTWXTNELRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.4, ALogP 1.94, HBA 4, HBD 3, PSA 101.45, QED 0.78
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC[C@H]1CCCNC1
InChIKey: GJKQWBXWRRIYFO-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.47, ALogP 2.64, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC[C@@H]1CCCNC1
InChIKey: GJKQWBXWRRIYFO-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.47, ALogP 2.64, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NCC1CNCCO1
InChIKey: FOYLAIMTNAGNDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.44, ALogP 1.62, HBA 5, HBD 4, PSA 105.48, QED 0.65
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCCNC1
InChIKey: KNTWZURKOIFGHV-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.47, ALogP 2.78, HBA 4, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1
InChIKey: FLSCNGWQHIQRMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 526.56, ALogP 4.47, HBA 6, HBD 0, PSA 59.83, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCC(O)CC5)CC4)cc2)CC3)cc1
InChIKey: FHMMUBTUNQNCRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 540.59, ALogP 4.59, HBA 6, HBD 1, PSA 70.83, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CNc5nccs5)CC4)cc2)CC3)cc1
InChIKey: PZAHMCWYXPHWEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 539.58, ALogP 5.7, HBA 7, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): CC(O)(c1ccc(C(=O)N(CC2CC2)C2CCCCC2)cc1)C(F)(F)F
InChIKey: LZPTUQPRKHRPEL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.43, ALogP 4.64, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CCCCC2)C2CC2)cc1)C(F)(F)F
InChIKey: MMIDZOVIJQHNLX-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.4, ALogP 4.39, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBXSZYKBVSEFOW-XZOYJPPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.5, ALogP 5.79, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GBXSZYKBVSEFOW-VNZMSGEBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.5, ALogP 5.79, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIKey: XRRFWTVWZPSRQE-JTJYXVOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 456.51, ALogP 5.66, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCC(F)(F)c1ccccc1)c1nnnn1CCC#N
InChIKey: UYVLCFROUXUIBD-CQSZACIVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.43, ALogP 2.05, HBA 7, HBD 2, PSA 122.51, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIKey: HJKBNNIZQHDEIT-NKPLSRDGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 414.59, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4cccnc4)C[C@@H]23)cc1
InChIKey: QBVCFQVKWFEYCU-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 401.55, ALogP 4.28, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: PODYTHRPTHUEAJ-MHZLTWQESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 501.63, ALogP 6.37, HBA 3, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(F)cccc1F
InChIKey: CAKSWDYCDXQKAB-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 481.5, ALogP 5.53, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: RGPKRUTUTPCAPZ-DEOSSOPVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 459.55, ALogP 5.56, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIKey: JRUBKERWSNTXKV-QHCPKHFHSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 479.96, ALogP 5.9, HBA 3, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: WAVJGCCRPYAHLF-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.44, ALogP 1.92, HBA 5, HBD 2, PSA 108.45, QED 0.69
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCCc2ccccc21
InChIKey: JLUDRHIPKDDSJG-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 3.39, HBA 4, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-XKNYDFJKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-KATARQTJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN
InChIKey: IQDBJMFMTDQDMI-GUBZILKMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 265.32, ALogP 0.25, HBA 5, HBD 2, PSA 144.9, QED 0.31
Compound (SMILES): Nc1nc(OC(c2sccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: MCBFYQXJYBEXHO-OOJLDXBWSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 504.49, ALogP 4.68, HBA 8, HBD 3, PSA 137.49, QED 0.31
Compound (SMILES): Nc1nc2c(cnn2CCN2Cc3ccccc3C2)c2nc(-c3ccco3)nn12
InChIKey: ITVVLTZOGNJXPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 386.42, ALogP 2.33, HBA 9, HBD 1, PSA 103.3, QED 0.51
Compound (SMILES): COc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIKey: XFWXNSGRFYLZFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.45, ALogP 2.34, HBA 10, HBD 1, PSA 112.53, QED 0.46
Compound (SMILES): COCCOc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: UNAZPKBCNPDTAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 474.53, ALogP 2.4, HBA 11, HBD 1, PSA 121.76, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ccccc3CC2)c2nc(-c3ccco3)nn12
InChIKey: AXJYZMUVADCUOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.47, ALogP 2.42, HBA 9, HBD 1, PSA 103.3, QED 0.48
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ccc([N+](=O)[O-])cc3CC2)c2nc(-c3ccco3)nn12
InChIKey: FWZQSNQBDAECAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 459.47, ALogP 2.33, HBA 11, HBD 1, PSA 146.44, QED 0.31
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ccc(Br)cc3CC2)c2nc(-c3ccco3)nn12
InChIKey: BYBYOCSOAACENO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.37, ALogP 3.18, HBA 9, HBD 1, PSA 103.3, QED 0.41
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCCCNC1=O
InChIKey: LMFXRYLPORCMTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.45, ALogP 2.3, HBA 4, HBD 4, PSA 113.32, QED 0.66
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CNCCNC1=O
InChIKey: ZMVAZBRCVNFJIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.44, ALogP 0.72, HBA 5, HBD 5, PSA 125.35, QED 0.54
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: MUMLSZXBXFEQAV-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.48, ALogP 2.73, HBA 4, HBD 3, PSA 87.46, QED 0.77
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: MUMLSZXBXFEQAV-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.48, ALogP 2.73, HBA 4, HBD 3, PSA 87.46, QED 0.77
Compound (SMILES): CCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCCNC3)c(NC(N)=O)s2)c1
InChIKey: VQZOFFVCEALYHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.62, ALogP 3.11, HBA 6, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1
InChIKey: ZDHSUHHKRRWGLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 521.54, ALogP 5.34, HBA 6, HBD 0, PSA 65.18, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C(C)=O)CC4)cc2)CC3)cc1
InChIKey: AJMGKROUUUTGFK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 512.53, ALogP 4.61, HBA 5, HBD 0, PSA 67.67, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)S(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: KZGFYQSFKUIBPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 548.59, ALogP 4.03, HBA 6, HBD 0, PSA 84.74, QED 0.45
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC#N)CC2)cc1)C(F)(F)F
InChIKey: IHSUMNRQVFTRRP-XERREHJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.46, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.73
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](F)CC2)cc1)C(F)(F)F
InChIKey: MCQZOJFPSRKRQW-MPGHIAIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 373.39, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: QRCDVMTVNXZJMW-ZSOXZCCMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 351.39, ALogP 3.02, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: UNLFTWXGUFGGQA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.45, ALogP 3.68, HBA 4, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1
InChIKey: KTVGKRKFCUTGRP-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.59, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: LCFJOEIQNLYLND-UKILVPOCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.54, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(C1CCOC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: PMFUHYJZGKCNDL-AXUWQRLWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.53, ALogP 3.22, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIKey: BWTSVKZIQSCLAT-KRWDZBQOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.3, ALogP 4.45, HBA 4, HBD 5, PSA 144.83, QED 0.33
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLRNOBHCDGERDN-IBGZPJMESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.46, ALogP 3.76, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(F)cccc1F)C(=O)O
InChIKey: WEEHEEVZOFHCHH-KRWDZBQOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.39, ALogP 3.42, HBA 4, HBD 5, PSA 144.83, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: LBJYXJXBQCTSHC-IBGZPJMESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase alpha
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.44, ALogP 3.45, HBA 4, HBD 5, PSA 144.83, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: SFRQIPRTNYHJHP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Displacement of [125I]Tyr10-NPS from human neuropeptide S receptor expressed in CHO cells after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.49, ALogP 4.12, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: WPBWKKIZKTUNIP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.5, ALogP 3.98, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: QAXBLMRSELOUNT-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.46, ALogP 2.21, HBA 6, HBD 2, PSA 157.21, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-IMSYWVGJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: NIEOSVALBWLZSH-VBOOUTDYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.64, ALogP 6.43, HBA 5, HBD 1, PSA 122.12, QED 0.12
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1
InChIKey: JRGWJCOGZPLJDY-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 391.48, ALogP 3.55, HBA 5, HBD 2, PSA 130.91, QED 0.31
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ccc(Cl)cc3CC2)c2nc(-c3ccco3)nn12
InChIKey: SVZWIANPQODYPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.92, ALogP 3.07, HBA 9, HBD 1, PSA 103.3, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: BVHMBGRGSSKLPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.5, ALogP 2.43, HBA 10, HBD 1, PSA 112.53, QED 0.44
Compound (SMILES): COCCOc1ccc2c(c1)CCN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: ZVMSMWQJEBVKMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.55, ALogP 2.44, HBA 11, HBD 1, PSA 121.76, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ncccc3C2)c2nc(-c3ccco3)nn12
InChIKey: OQCSYAZJULLDGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 401.43, ALogP 1.77, HBA 10, HBD 1, PSA 116.19, QED 0.48
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: RAWNXBFPDHQTHO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.43, ALogP 4.68, HBA 5, HBD 2, PSA 73.07, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: ZPFVOMYXTKCCLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor by competition binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.5, ALogP 4.32, HBA 5, HBD 3, PSA 75.97, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccco2)cc1
InChIKey: OVKOMSNTGWCNNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.54, ALogP 5.15, HBA 5, HBD 0, PSA 60.5, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1
InChIKey: JGHRNJBYOYKUKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.6, ALogP 4.93, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1
InChIKey: OOYWJMMDIGXFRM-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.57, ALogP 4.69, HBA 5, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCO2)cc1
InChIKey: OOYWJMMDIGXFRM-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.57, ALogP 4.69, HBA 5, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)c1ccc(Br)cc1
InChIKey: OFOGDXCHHOPATD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.16, ALogP 3.97, HBA 1, HBD 1, PSA 26.02, QED 0.91
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZHNBEQRHEJAAIE-XDTLVQLUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 329.21, ALogP 2.45, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)c1ccc(-c2ccncc2)cc1
InChIKey: HIXXCYWJKRZOBR-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.35, ALogP 4.27, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: SQHWWYKSRGJAKT-KKXDTOCCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)c1ccc(-c2ccncc2Cl)cc1
InChIKey: VNBJBRMNEWHOQK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 344.79, ALogP 4.92, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: XWKBMXDFQAXMDP-QITLCBANSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 361.85, ALogP 3.4, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21
InChIKey: TUEUOKHPXFAOIV-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 by fluorescence correlation spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 3.67, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C#N)cc3)cc1OC2(C)C
InChIKey: JGPAPPSJELZZOC-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.52, ALogP 6.2, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(C#N)c3)cc1OC2(C)C
InChIKey: FJPRUUVKOOCALO-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 387.52, ALogP 6.2, HBA 3, HBD 1, PSA 53.25, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3ccc(C(N)=O)cc3)cc1OC2(C)C
InChIKey: ZONHXSALQBZLPW-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 405.54, ALogP 5.43, HBA 3, HBD 2, PSA 72.55, QED 0.67