lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: DBTSLUJDTRBXDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 399.44, ALogP 5.86, HBA 4, HBD 1, PSA 51.8, QED 0.47
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12
InChIKey: RVJGCFAHXOTBRF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.44, ALogP 4.55, HBA 5, HBD 2, PSA 72.03, QED 0.57
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)O)c3)cc12
InChIKey: UJUQRSNKPCVYNK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.45, ALogP 4.54, HBA 5, HBD 2, PSA 89.1, QED 0.55
Compound (SMILES): COC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: QWXVYOSGNIDFQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.63, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12
InChIKey: ZJNYSQMTPKBBCH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.42, ALogP 4.75, HBA 6, HBD 2, PSA 81.26, QED 0.56
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)c3cncs3)ccc21
InChIKey: JSKGUQOIYQAUEG-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.43, ALogP 2.35, HBA 5, HBD 1, PSA 73.05, QED 0.94
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)c3c[nH]c4ccccc34)ccc21
InChIKey: PAQUVAIORCYZFB-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 340.45, ALogP 3.38, HBA 3, HBD 2, PSA 75.95, QED 0.77
Compound (SMILES): NC[C@@H]1CCCc2cc(S(=O)(=O)c3cc(F)cc4[nH]cnc34)ccc21
InChIKey: GEGRUTUYLJXAAU-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.43, ALogP 2.91, HBA 4, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): NC(=O)CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: ORYIDMJUFFUMMP-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 376.45, ALogP 2.15, HBA 4, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CN(CC(N)=O)C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: XZULINOKXSMSLT-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 390.48, ALogP 2.5, HBA 4, HBD 1, PSA 80.47, QED 0.82
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: TZIGXNATHZDTPE-ZRNGKTOUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.26, ALogP 4.2, HBA 2, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c([nH]c3cc(Cl)ccc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: TZIGXNATHZDTPE-HOGDKLEQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.26, ALogP 4.2, HBA 2, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-WPCRTTGESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.24, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: CKLPLPZSUQEDRT-YLVJLNSGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.25, ALogP 4.34, HBA 2, HBD 3, PSA 56.92, QED 0.53
Compound (SMILES): C[C@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: JZCVYBQWYSYJEA-WPCRTTGESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 373.79, ALogP 3.83, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4ccccc4n3)CC[C@H]2C)c1
InChIKey: WFWYBEKBFWVQBF-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 427.51, ALogP 3.26, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: XBSMDANCGKSKGK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.48, ALogP 3.09, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCCN2
InChIKey: UUQBDBYKPIHDLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.52, ALogP 4.92, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: LVHYHPPSQCHATE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: UNVOAAWEEGAXTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 452.65, ALogP 7.53, HBA 4, HBD 2, PSA 49.84, QED 0.23
Compound (SMILES): c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: NPGXFJUCABRJKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 466.67, ALogP 7.92, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): Cc1ccc2c(Nc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: DZAMPWWGUXWQMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.39, ALogP 5.17, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): Clc1ccc2c(Nc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: DCFJPBOHDHFDCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.81, ALogP 5.51, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(Nc4ccccc4)c2c1)CCCC3
InChIKey: KSWCPMXQTLATNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.36, ALogP 4.77, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2c(Nc3ccccc3)c3c(nc2c1)CCCC3
InChIKey: NAXCYQYLDAKXOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.36, ALogP 4.77, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): C[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: SOPWSSMPKDHAFO-KODRXGBYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 202.22, ALogP 0.5, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CC[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: SYZZVQFBZIIAPM-XAHCXIQSSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 216.25, ALogP 0.89, HBA 4, HBD 2, PSA 83.14, QED 0.78
Compound (SMILES): C=C[C@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: UCNBXLZANXGQAD-BFHQHQDPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 214.23, ALogP 0.66, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): C=C[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: UCNBXLZANXGQAD-XAHCXIQSSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 214.23, ALogP 0.66, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): C1CC1[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@H]21
InChIKey: BUTFUADABNFVEZ-LPBLVHEISA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 228.26, ALogP 0.89, HBA 4, HBD 2, PSA 83.14, QED 0.8
Compound (SMILES): CCC[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: DVPRKEHZURSZOL-JKMUOGBPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 230.28, ALogP 1.28, HBA 4, HBD 2, PSA 83.14, QED 0.83
Compound (SMILES): C/C=C/[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: LUCHJPWHYQGXLE-RCBDLTNLSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 228.26, ALogP 1.05, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: OLVQEUVZKPOXJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 270.35, ALogP 1, HBA 3, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCC(CC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MEBJUZYVSOMTIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.41, ALogP 1.43, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIKey: CXCZDVRUMYTFMF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.55, ALogP 3.77, HBA 6, HBD 2, PSA 81.31, QED 0.49
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCCO)c13)CNC2=O
InChIKey: PMUHQDLLPQQYNK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.57, ALogP 4.16, HBA 6, HBD 2, PSA 81.31, QED 0.47
Compound (SMILES): CCN(CC)CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ISFFVEFJUZTAIA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 511.67, ALogP 5.12, HBA 6, HBD 1, PSA 64.32, QED 0.39
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c1[nH]c1ccc(C4CCCCO4)cc13)CNC2=O
InChIKey: XDDKJJLWQBEZES-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.49, ALogP 4.31, HBA 4, HBD 2, PSA 71.94, QED 0.49
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12
InChIKey: RMEFKNZZHDCHGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.43, ALogP 4.7, HBA 6, HBD 3, PSA 84.06, QED 0.5
Compound (SMILES): COc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: LIRJSHARPOXCLR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.49, ALogP 4.31, HBA 6, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(O)c3)cc12
InChIKey: QCUUDSQQOCLPFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.46, ALogP 4, HBA 6, HBD 3, PSA 98.05, QED 0.51
Compound (SMILES): COc1ccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)cc1
InChIKey: WOXPVFLBCQFWPE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.49, ALogP 4.31, HBA 6, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3cccc(Cl)c3)cc12
InChIKey: BZRVKEGDBCUXDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.9, ALogP 4.95, HBA 5, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): CNC(=O)CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: BFTGZENXFFDRLJ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.48, ALogP 2.41, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CNCCO
InChIKey: OSRIONOQBURAGV-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 363.45, ALogP 2.66, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COCCNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: LOAFZNVXNLHXAK-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 377.48, ALogP 3.31, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): O=S(=O)(O)CCCNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: FKWJERRBVKVXJN-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 441.55, ALogP 2.95, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): NCC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: YCNMWVYNBBMOHG-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 376.45, ALogP 2.15, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): C[C@@H]1Cc2c([nH]c3cc(F)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12
InChIKey: JZCVYBQWYSYJEA-YLVJLNSGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.79, ALogP 3.83, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): C[C@@H]1CCN(c2cnc3cc(F)c(F)cc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: GOTIIFLZZULEEL-OAHLLOKOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 449.46, ALogP 3.23, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: FJESWXBARXLORJ-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 417.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccccc4o3)CC[C@H]2C)c1
InChIKey: ZACJKMOEFBPFHF-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 416.49, ALogP 3.46, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey: JYTNQNCOQXFQPK-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): CN1CCCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: MEQINWMQUQFRBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCCN2c1ccccc1
InChIKey: FTIASDZNAWKWHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 438.62, ALogP 6.65, HBA 3, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: WFGJHCVCXBKDHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.69, ALogP 7.29, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1
InChIKey: YMJAIDWXOYOGGU-QFEZKATASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.54, ALogP 4.04, HBA 9, HBD 4, PSA 137.79, QED 0.19
Compound (SMILES): CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: BQGSBVIAYOMDCR-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 515.65, ALogP 5.94, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): C=CC[C@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@H]21
InChIKey: GEIJZLPFMLXVQN-BBVRLYRLSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 228.26, ALogP 1.05, HBA 4, HBD 2, PSA 83.14, QED 0.77
Compound (SMILES): C=CC[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: GEIJZLPFMLXVQN-JKMUOGBPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.26, ALogP 1.05, HBA 4, HBD 2, PSA 83.14, QED 0.77
Compound (SMILES): CC(C)C[C@H]1C2Cc3c(-c4nnn[nH]4)n[nH]c3[C@H]21
InChIKey: ZNSMRESAJQMQFB-LXZQMHNESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 244.3, ALogP 1.52, HBA 4, HBD 2, PSA 83.14, QED 0.86
Compound (SMILES): CC(C)C[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@H]21
InChIKey: ZNSMRESAJQMQFB-BHNWBGBOSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 244.3, ALogP 1.52, HBA 4, HBD 2, PSA 83.14, QED 0.86
Compound (SMILES): CCCC[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: VYWKYLOLYLNJFO-BHNWBGBOSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 244.3, ALogP 1.67, HBA 4, HBD 2, PSA 83.14, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.71, ALogP 4.95, HBA 9, HBD 1, PSA 114.25, QED 0.19
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C)c13)CNC2=O
InChIKey: ULZBQUZLJDZNPA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.52, ALogP 4.32, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: BUCPADLKYCJDQE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.55, ALogP 4.8, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): CCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: UUBXBQZHBPECIP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.57, ALogP 5.19, HBA 5, HBD 1, PSA 61.08, QED 0.46
Compound (SMILES): CC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: SVRMYHWEROXUTF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 454.57, ALogP 5.36, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): Cc1cccc(C(N)c2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
InChIKey: WUUOFVCLZPFLPB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.49, ALogP 4.61, HBA 5, HBD 2, PSA 77.82, QED 0.56
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3ccccc3)cc12
InChIKey: TYMAAYVGPSQCHD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.46, ALogP 4.3, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(CN)cc12
InChIKey: LUCWOKPQXXZYPO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.36, ALogP 2.71, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(C)N)cc12
InChIKey: GZRMTEKIJSSDOK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.39, ALogP 3.27, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIKey: UAVAXHHYPYDOLL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.42, ALogP 3.66, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CCCC(N)c1ccc2sc(-c3ccnc(N)n3)c(C)c2c1
InChIKey: POPPTVCPKRFFPU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.44, ALogP 4.05, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)cc([N+](=O)[O-])cc12
InChIKey: FTWURRJWFIOKBA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)c([N+](=O)[O-])ccc12
InChIKey: SRBZAHSXFAWSRK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): O=c1c2ccccc2sc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIKey: OCFFNJCKSSDREB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 337.36, ALogP 3.57, HBA 6, HBD 0, PSA 78.03, QED 0.33
Compound (SMILES): O=c1c2cccnc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12
InChIKey: BRQYHOBZNRVSFJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 322.28, ALogP 2.49, HBA 7, HBD 0, PSA 104.06, QED 0.33
Compound (SMILES): O=c1c2ccccc2oc2c(Cn3ccnc3)cccc12
InChIKey: SWNOXHJBMDOXFE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): C[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: BZCVKCOKZBGXCF-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.49, ALogP 2.95, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(c1ccccc1)CCC2
InChIKey: FLEWNSKCTYCXMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 438.62, ALogP 6.65, HBA 3, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCCCC1
InChIKey: QYPIWAWBCRJQPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 296.42, ALogP 3.35, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)nnc1NCCN1CCCCC1
InChIKey: VQVUIXDYVAPMOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.86, ALogP 4, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nnc1NCCN1CCCCC1
InChIKey: VUSSXUIWFZLTIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 3.08, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1
InChIKey: VEFMPDZVTZNAQM-MIXAMLLLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 576.65, ALogP 5.6, HBA 9, HBD 4, PSA 137.79, QED 0.12
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1
InChIKey: JRUNUWICCWKNEM-XSVYLIDLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 578.71, ALogP 7.64, HBA 6, HBD 1, PSA 77.1, QED 0.13
Compound (SMILES): COC[C@@H]1[C@H]2Cc3c(-c4nnn[nH]4)n[nH]c3[C@@H]12
InChIKey: SNHAYNGAPALUSS-QPPQHZFASA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 232.25, ALogP 0.12, HBA 5, HBD 2, PSA 92.37, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2c3[nH]nc(-c4nnn[nH]4)c3C[C@@H]21
InChIKey: VSBDNNUJQGUHKD-WDSKDSINSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 216.25, ALogP 0.89, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): C1CCC2(C1)[C@@H]1c3[nH]nc(-c4nnn[nH]4)c3C[C@@H]12
InChIKey: ZUADEZLTQJTWKW-YUMQZZPRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.29, ALogP 1.42, HBA 4, HBD 2, PSA 83.14, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O
InChIKey: FDEODCTUSIWGLK-RSAXXLAASA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: NBZQJLYIHAVGNE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3
InChIKey: RBIBLTVKXKUJGZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCC4)c13)CNC2=O
InChIKey: OKAGZQCHRAGISN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.61, ALogP 5.89, HBA 5, HBD 1, PSA 61.08, QED 0.39
Compound (SMILES): Cn1ncc2c1CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(CCO)c13)CNC2=O
InChIKey: ZTHVCILSXGIVMU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.55, ALogP 3.77, HBA 6, HBD 2, PSA 81.31, QED 0.49
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)C(C)C)cc12
InChIKey: WVSYILHGODYJNY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.44, ALogP 3.9, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)CC(C)C)cc12
InChIKey: NBFZFFNTBDLMKY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as ATP cunsumption
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.47, ALogP 4.29, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12
InChIKey: AWDORCFLUJZUQS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Cl)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ANTABENSPIZNNB-CMZRPVNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.25, ALogP 0.89, HBA 7, HBD 4, PSA 115.93, QED 0.6
Compound (SMILES): O=c1c2ccccc2sc2c(Cn3ccnc3)cccc12
InChIKey: QHPHZBRQVQYOFQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.36, ALogP 3.66, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2ccc(Cn3ccnc3)cc12
InChIKey: FWPREHSGJHCERR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2cccc(Cn3ccnc3)c12
InChIKey: FJYGKMHQKKRCON-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 114.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 276.3, ALogP 3.19, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2ccnc2)c(Oc2ccccc2)c1
InChIKey: JIPGEBKJKOMJSL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 11.45 nM (pChEMBL 7.940000057220459)
Descriptors: MW 295.3, ALogP 3.63, HBA 5, HBD 0, PSA 70.19, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2ccnc2)c(Sc2ccccc2)c1
InChIKey: FOCINXPGESCYHX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 311.37, ALogP 3.99, HBA 5, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1O)C2=O
InChIKey: YZCGUQOGRSEYPK-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of recombinant dynamin 2 expressed in Sf9 cells after 30 mins by malachite green method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 436.81, ALogP 3.8, HBA 5, HBD 3, PSA 124.01, QED 0.53
Compound (SMILES): COC(=O)c1cc2c(N)c3c(nc2nc1C)CCC3
InChIKey: MQPBTVIMKAUQQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.29, ALogP 1.8, HBA 5, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): CCN1CCCC1CNc1ccc(-c2ccccc2)nn1
InChIKey: FKKUKXIZMFRTEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): c1ccc(-c2ccc(NCCN3CCc4ccccc4C3)nn2)cc1
InChIKey: JHNROXOROWGOAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 330.44, ALogP 3.61, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C1c2ccccc2CC1CC1CCN(c2ccccc2)CC1
InChIKey: MXRJUMCOVVUCLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.42, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): O=C1c2ccccc2CCC1CC1CCN(c2ccccc2)CC1
InChIKey: PTCACPKCJXNQCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C1c2ccccc2CCCC1CC1CCN(c2ccccc2)CC1
InChIKey: VRIRSGPSYJRDTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(c3ccccc3)CC1)C2
InChIKey: PUIMXWDMXXGCOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)C/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1
InChIKey: WCSMOXXDYDOEJZ-MFKUBSTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 574.67, ALogP 5.81, HBA 8, HBD 4, PSA 128.56, QED 0.11
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OC/C(=C/c2cc(O)c(O)c(O)c2)C3=O)c1
InChIKey: JXBQVNZMJKKIMS-IWIPYMOSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 590.67, ALogP 5.64, HBA 9, HBD 4, PSA 137.79, QED 0.11
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)CC/C(=C/c2cc(O)c(O)c(O)c2)C3=O)c1
InChIKey: GQCOATKLTLZXLW-ONUIUJJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 588.7, ALogP 6.2, HBA 8, HBD 4, PSA 128.56, QED 0.11
Compound (SMILES): CCn1cnc2c(Nc3ccc(P(=O)(O)CP(=O)(O)O)cc3)nc([C@H]3CC[C@H](N)CC3)nc21
InChIKey: FGMSUCIOAMNCKF-HDJSIYSDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.43, ALogP 2.61, HBA 8, HBD 5, PSA 176.48, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1
InChIKey: NJARPUHZDSAXPL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.53, ALogP 4.82, HBA 6, HBD 3, PSA 109.75, QED 0.39
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl
InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: GJNMJOHYRWHJQB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: POKDNAKBTQIZEF-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.85, ALogP 0.63, HBA 8, HBD 4, PSA 125.16, QED 0.55
Compound (SMILES): CCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: OUUFRRZWQHNWJF-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 424.88, ALogP 1.02, HBA 8, HBD 4, PSA 125.16, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: CUUWIUIGLUIWLZ-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.88, ALogP 1.02, HBA 8, HBD 4, PSA 125.16, QED 0.54
Compound (SMILES): CCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1
InChIKey: VDLALWFEOYMNLZ-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.91, ALogP 1.41, HBA 8, HBD 4, PSA 125.16, QED 0.46