lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DSUNZEZCXUMUEH-MHZLTWQESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 512.68, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@]3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DSUNZEZCXUMUEH-HHHXNRCGSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.68, ALogP 4.46, HBA 6, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCCC[C@H]21
InChIKey: DGJSPTQAOYAGFJ-UGFHNGPFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 306.36, ALogP 2.88, HBA 5, HBD 2, PSA 84.63, QED 0.66
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCC[C@H]21
InChIKey: SKWRHKCINGWWOX-SWHYSGLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.33, ALogP 2.49, HBA 5, HBD 2, PSA 84.63, QED 0.66
Compound (SMILES): CCO[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: XMRMIAPAXFNFBM-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.35, ALogP 2.88, HBA 5, HBD 2, PSA 84.63, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZIVJORSNNCRQFK-ROUUACIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 349.48, ALogP 3.96, HBA 5, HBD 2, PSA 78.64, QED 0.55
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YNYAUBNZRZVNLX-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 293.37, ALogP 2.4, HBA 5, HBD 2, PSA 78.64, QED 0.66
Compound (SMILES): CCS[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: XCFFOWBCOFEAKL-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.42, ALogP 3.59, HBA 5, HBD 2, PSA 75.4, QED 0.64
Compound (SMILES): CC(C)(CO)[C@@H]1C[C@H](Sc2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: RMHWLUAJWVIAPO-ROUUACIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 358.46, ALogP 4.63, HBA 5, HBD 2, PSA 75.4, QED 0.6
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIKey: PPCHUKYNNDWTFT-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of aggrecanase-2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 493.58, ALogP 5.37, HBA 5, HBD 2, PSA 105.84, QED 0.32
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: WFKAOUORBBLUOE-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.49, ALogP 2.38, HBA 4, HBD 3, PSA 112.57, QED 0.63
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIKey: BQWMHBWBEWWNOR-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 439.53, ALogP 4.32, HBA 4, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc4ccccc34)cc2)cc1)C(=O)O
InChIKey: RWAXNHQEXFCSDK-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.59, ALogP 5.47, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1)C(=O)O
InChIKey: RIJMYCAFDDBRHW-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.59, ALogP 5.47, HBA 4, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc4ccccc34)cc2)cc1)C(=O)O
InChIKey: SRNVCZIFDUXAJE-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 490.58, ALogP 4.87, HBA 5, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c2ccccc2n1
InChIKey: OYJHJMVVIQMCQV-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 504.61, ALogP 5.18, HBA 5, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccncc3)cc2)cc1)C(=O)O
InChIKey: QVVGWBKEGGOLSP-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.52, ALogP 3.72, HBA 5, HBD 2, PSA 105.59, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)ccn1
InChIKey: CPBYLQSCRDREEZ-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.55, ALogP 4.02, HBA 5, HBD 2, PSA 105.59, QED 0.51
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccnc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIKey: IQSOHDSWWDGCBY-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.52, ALogP 4.73, HBA 5, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)n3)cc2)cc1)C(=O)O
InChIKey: CCJMOEFMUUDIQM-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 508.52, ALogP 4.73, HBA 5, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: BKXKRQGSEIULQV-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C#N)cc2)cc1)C(=O)O
InChIKey: UBJGIPIZMMCOJX-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 464.54, ALogP 4.19, HBA 5, HBD 2, PSA 116.49, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C#N)c3)cc2)cc1)C(=O)O
InChIKey: DJEDDHGTONHFQL-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 464.54, ALogP 4.19, HBA 5, HBD 2, PSA 116.49, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIKey: ODOUKZOJMQSYME-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of aggrecanase-2
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIKey: XAQIEDHHALLLRN-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 464.54, ALogP 4.19, HBA 5, HBD 2, PSA 116.49, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: QEVUKTOHTYCKMA-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.53, ALogP 5.34, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: HDZRQSNVDCCUNF-FZYLFJGDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.56, ALogP 5.9, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1)C(=O)O
InChIKey: CRWSSUTUNYHTON-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 484.53, ALogP 4.23, HBA 6, HBD 2, PSA 135.84, QED 0.32
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1
InChIKey: YRPCEGFPKMQCHL-YHYXMXQVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by ULight-GS (Ser641/pSer657) peptide substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 244.28, ALogP 2.49, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)cn1
InChIKey: LVQKKHWEPPQIMP-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 548.61, ALogP 4.8, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)ccn1
InChIKey: WUJLFXTVWGUSLT-XJFCNFDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 548.61, ALogP 4.8, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): O=C([C@H]1CNCC[C@]1(OCC(O)CO)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
InChIKey: SWMZTVYJBYTXIJ-QZCNEVKDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 625.66, ALogP 4.61, HBA 6, HBD 3, PSA 86.96, QED 0.21
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)nn2c1/C=N\NC(=N)N.Cl
InChIKey: TYPJRNSXTMZIOA-FNUWUMQRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.41, ALogP 1.51, HBA 10, HBD 3, PSA 166.05, QED 0.24
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)cc2)nc2sccn12
InChIKey: DRNRYTWQMGPWKC-TULZRXOXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 2.02, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccccc2F)nc2sccn12
InChIKey: CGUCBSCCDUNBRC-TULZRXOXSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 2.02, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2c(F)cccc2F)nc2sccn12
InChIKey: HFKUTKFWHZHPMM-FNUWUMQRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.16, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)c(F)c2)nc2sccn12
InChIKey: QHGSYUXOYNHISG-FNUWUMQRSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 2.16, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2cc(F)c(F)cc2F)nc2sccn12
InChIKey: FRCXFJFDSZJBOZ-ZYQHVCNLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 2.3, HBA 5, HBD 3, PSA 91.56, QED 0.3
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: VXCSUGDZXXSBRU-MHUGMFFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2cccc([N+](=O)[O-])c2F)nc2sccn12
InChIKey: KCYOAKSXGXOMFP-MHUGMFFYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2cccc(C(F)(F)F)c2)nc2sccn12
InChIKey: QNKGNHSMQLSHHX-DIUZIGAJSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 2.9, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: KRFOTYCRKHUAQQ-MHUGMFFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1cn2c(/C=N\NC(=N)N)c(-c3ccc(F)cc3)nc2s1.Cl
InChIKey: AWEQOHYSEQSECG-FNUWUMQRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.37, ALogP 2.33, HBA 5, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): Cc1cn2c(/C=N\NC(=N)N)c(-c3ccc(F)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: MFFXNOPTMZOJNF-CVIBNLPVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 361.36, ALogP 2.24, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(F)cn12
InChIKey: XRFCAQDNWHOQQW-PXQSGXIUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.34, ALogP 1.93, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
InChIKey: JHAJXXPSVNFHAT-PXQSGXIUSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 using biotinylated substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence microplate analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Br.Clc1cc(-c2nc3sc(Cl)cn3c2/C=N/NC2=NCCN2)c(Cl)s1
InChIKey: PIFNXEGFHSERBU-RLNUVCJQSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.75, ALogP 3.97, HBA 8, HBD 2, PSA 66.08, QED 0.5
Compound (SMILES): Br.Cc1nn2c(/C=N/NC3=NCCN3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1
InChIKey: OZMBMELZGMGAMF-YRQQTYEQSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.84, ALogP 2.21, HBA 10, HBD 2, PSA 122.11, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/NC(=N)N.Cl
InChIKey: ICZBJTTVYQXVHU-PXSFLOMMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.46, ALogP 2.96, HBA 9, HBD 3, PSA 153.16, QED 0.18
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sc3ccccc3n12
InChIKey: SEPYLEBAHKKLKL-AWQYJPFXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.33, ALogP 4.4, HBA 6, HBD 3, PSA 91.56, QED 0.27
Compound (SMILES): Br.Clc1cc(-c2nc3sc4ccccc4n3c2/C=N/NC2=NCCN2)c(Cl)s1
InChIKey: BWWOOBSVOHQGJW-FKBZEAPWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 4.47, HBA 8, HBD 2, PSA 66.08, QED 0.37
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2ccccn12
InChIKey: IPZOGYPHDQOBLX-TWFGXWKLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.24, ALogP 3.19, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2ccccn2c1/C=N/NC(=N)N.Cl
InChIKey: GCSMWXMFNWLJCH-NFLPFLSFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.37, ALogP 1.74, HBA 8, HBD 3, PSA 153.16, QED 0.25
Compound (SMILES): Br.Clc1cc(-c2nc3ccccn3c2/C=N/NC2=NCCN2)c(Cl)s1
InChIKey: NLNXVIIQHXKHKZ-MAFYXNADSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.28, ALogP 3.25, HBA 7, HBD 2, PSA 66.08, QED 0.54
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cl)cn12
InChIKey: ULUHQSBBWXVOGZ-YAKHFBBESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.Cl
InChIKey: IBUINFFXLYSXIK-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.37, ALogP 2.1, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccn12
InChIKey: XBWFASOQFKEYKD-BTSUEJIHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.76, ALogP 2.38, HBA 6, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(N)cc2)nc2sccn12
InChIKey: QZZPGNZUCJBXLB-VYYXIRCESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.46, HBA 6, HBD 4, PSA 117.58, QED 0.25
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: DERWTJGOMRFXEM-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sccn2c1/C=N/NC(=N)N.Cl
InChIKey: BMSHXEIARYQJKV-CWSPIBBISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.4, ALogP 1.81, HBA 9, HBD 3, PSA 153.16, QED 0.25
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: UOUYQWQYDAGGCM-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.82, ALogP 2.75, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: WPXMNLJNUHFLHO-RLNUVCJQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.26, ALogP 3.4, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIKey: PPWFLEPSNYTIQD-OYXUYBEVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 1.79, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(Cl)cn12
InChIKey: ZRPFPSBIWKABOK-BLSWVXOOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.24, ALogP 3.09, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc2sccn12
InChIKey: FADUUPOYPWUNTI-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.24, ALogP 3.09, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: BVNBBGJETFLXMG-XLDILFPASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.32, ALogP 4.05, HBA 7, HBD 3, PSA 134.7, QED 0.23
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cccc([N+](=O)[O-])c2)nc2sc(Cl)cn12
InChIKey: RVIYDDDNYAFDSO-YAKHFBBESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(F)c3)cc2)cc1)C(=O)O
InChIKey: KQIHNYZYABCSQP-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.52, ALogP 4.46, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(Cl)c3)cc2)cc1)C(=O)O
InChIKey: HKBXBBXQCDCNLR-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.98, ALogP 4.97, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COC(=O)c1cccc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIKey: HOSYCMQDQLQXLY-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.57, ALogP 4.11, HBA 6, HBD 2, PSA 119, QED 0.4
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(=O)O)c3)cc2)cc1)C(=O)O
InChIKey: YJLOTVAYMPXEFZ-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 483.54, ALogP 4.02, HBA 5, HBD 3, PSA 130, QED 0.4
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(Br)c3)cc2)cc1)C(=O)O
InChIKey: HVCJZDOPEFRPED-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.43, ALogP 5.08, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(O)c3)cc2)cc1)C(=O)O
InChIKey: XIMVXQYMBNKLRP-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.53, ALogP 4.03, HBA 5, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc2nc([C@@H](N)COP(=O)(O)O)[nH]c2c1.O=C(O)C(F)(F)F
InChIKey: SHXPSOWXDWWIBH-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.4, ALogP 3.58, HBA 4, HBD 4, PSA 121.46, QED 0.35
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(-c3ccccc3Cc3ccccc3)cccc2[nH]1)C(=O)O
InChIKey: XABBSEWVPQRAHT-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.57, HBA 3, HBD 4, PSA 108.21, QED 0.37
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-XXUJCTABSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CC
InChIKey: OPMARSNJWIDIKU-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.48, ALogP 4.55, HBA 4, HBD 0, PSA 37.6, QED 0.74
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N1C
InChIKey: MITOBZMRUVMHDK-XXUJCTABSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: NMJFJYQWWYVJDH-ZYAYQGAHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.42, ALogP 3.9, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C
InChIKey: HRLYAAABGFNEGU-ZYAYQGAHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.87, ALogP 4.42, HBA 4, HBD 0, PSA 37.6, QED 0.73
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C(=O)N1CC
InChIKey: PDHIOWPNBFJBOP-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.49, ALogP 4.41, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIKey: LTAFWGFYLPUWRU-WGZDZCCCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.46, ALogP 3.69, HBA 4, HBD 0, PSA 37.6, QED 0.8
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3F)c2C)C(=O)N1C
InChIKey: CBCXZCNKPLLTKW-HDRGVUIASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.45, ALogP 3.82, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1C
InChIKey: LFLNRZOGPMTFGU-UYMBLXCVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.44, ALogP 3.96, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1CC
InChIKey: KQXFPFFZHDCVOQ-NGIYOEEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.5, ALogP 4.74, HBA 4, HBD 0, PSA 37.6, QED 0.68
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: VESUFDNZWWWBJF-JPFRIMFNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.44, ALogP 3.96, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: DTQYABBAYFJVIK-YYJLQXKGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.87, ALogP 3.39, HBA 7, HBD 3, PSA 134.7, QED 0.25
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc3ccccc3n12
InChIKey: VNQDABRFGFINOQ-LQGGPMKRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.85, ALogP 3.59, HBA 7, HBD 3, PSA 134.7, QED 0.2
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N/NC(=N)N/N=C/c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12.Cl
InChIKey: WZISMQIHUCUIJG-WBKVQKAISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 788.61, ALogP 6.08, HBA 17, HBD 3, PSA 230.43, QED 0.06
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3cccc([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: HEXABTQHVPFUEO-BTSUEJIHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.43, ALogP 2.74, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1sc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/NC(=N)N)n2c1C.Cl
InChIKey: JDDWMIJCLFFPHZ-HKPLGMKZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.84, ALogP 3.06, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)cc2)nc2sc(Cl)cn12
InChIKey: CVBNMKAMTNOTLK-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 49320 nM (pChEMBL 4.309999942779541)
Descriptors: MW 353.24, ALogP 3.19, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cccc([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: NHNCOMYJWGQWGL-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.37, ALogP 2.1, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)NN)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: ZSCXJKTXFRSPRT-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.83, ALogP 2.25, HBA 8, HBD 4, PSA 146.73, QED 0.18
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12
InChIKey: IRWMHTWBYYUWMR-OYXUYBEVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 1.79, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cc1cn2c(/C=N/NC3=NCCN3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: AIYGSKFZXKQSGF-YYJLQXKGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.86, ALogP 2.82, HBA 9, HBD 2, PSA 109.22, QED 0.4
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.Cl
InChIKey: FFYOHYMEMSLTDO-BTSUEJIHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.43, ALogP 2.74, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cc(Cl)sc3Cl)nc2s1.Cl
InChIKey: BTASPSHRDHROMG-XYKFJBIISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.29, ALogP 3.56, HBA 6, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): Cc1csc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/NC(=N)N)n12.Cl
InChIKey: BKPDOUDLTNVZMT-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.82, ALogP 2.75, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sccn12
InChIKey: SUWSJVKZXQFVBW-CQCNNJTASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.27, ALogP 3.25, HBA 6, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): CCc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: LWJNCLUXMRGIPV-BKBNNMJSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.29, ALogP 3.66, HBA 7, HBD 3, PSA 134.7, QED 0.25
Compound (SMILES): Cc1nn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: OIMLPWTXHVTQDZ-YAKHFBBESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 378.81, ALogP 2.14, HBA 8, HBD 3, PSA 147.59, QED 0.27
Compound (SMILES): Cc1sc2nc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)c(/C=N/NC(=N)N)n2c1C.Cl
InChIKey: UDKVLEBRBOKCJV-BKBNNMJSSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.29, ALogP 3.71, HBA 7, HBD 3, PSA 134.7, QED 0.25
Compound (SMILES): Cc1sc2nc(-c3cccnc3)c(/C=N/NC(=N)N)n2c1C.Cl
InChIKey: MRLGWULIFVOAFN-CWSPIBBISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 1.89, HBA 6, HBD 3, PSA 104.45, QED 0.39
Compound (SMILES): Cc1csc2nc(-c3cccnc3)c(/C=N/NC(=N)N)n12.Cl
InChIKey: NJURDZDGIPJTIZ-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.58, HBA 6, HBD 3, PSA 104.45, QED 0.39
Compound (SMILES): CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: MAWBAERKPHLBIA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to dog Grp94 by fluorescence polarization assay
Measurement: Kd = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 901.76, ALogP 7.67, HBA 13, HBD 4, PSA 191.09, QED 0.06
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CN3c2ccc(Cl)c(Cl)c2)cc1N1CCN(C)CC1
InChIKey: ZXYWAUPKMQONSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR125743 from recombinant human 5-HT1D receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 554.48, ALogP 5.12, HBA 6, HBD 1, PSA 68.36, QED 0.47
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC
InChIKey: PSZFUMALNWGYPU-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.47, ALogP 4.68, HBA 4, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIKey: LSERAJDQIVQLQK-DPBNUBQISA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.52, ALogP 3.7, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): NC(=O)C(CCCN1CC[C@H](Oc2ccccc2)C1)(c1ccccc1)c1ccccc1
InChIKey: XKGBDMVXPVMRSW-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 414.55, ALogP 4.39, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2)C1
InChIKey: NYFXIMCEKNFZKB-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.6, ALogP 5.17, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2ccccc2)C1
InChIKey: NYFXIMCEKNFZKB-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.6, ALogP 5.17, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2)C1
InChIKey: ZTUYXANCGWZAKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 428.58, ALogP 4.78, HBA 3, HBD 1, PSA 55.56, QED 0.53
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2ccccc2)CC1
InChIKey: JCZWHTSVKJZFOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 456.63, ALogP 5.56, HBA 3, HBD 1, PSA 55.56, QED 0.46
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2cccc(O)c2)C1
InChIKey: OGDKFVQZFIMTCJ-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay
Measurement: Ki = 0.201 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.6, ALogP 4.88, HBA 4, HBD 2, PSA 75.79, QED 0.48
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2cccc(O)c2)C1
InChIKey: OGDKFVQZFIMTCJ-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 458.6, ALogP 4.88, HBA 4, HBD 2, PSA 75.79, QED 0.48