lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cc(F)c(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: QETXNFTVAKZKBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.15, ALogP 6.43, HBA 4, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: LIMFSRUCVSKRHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.6, ALogP 6.94, HBA 4, HBD 1, PSA 68.29, QED 0.41
Compound (SMILES): CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc(Cl)c1Oc1cncc(Cl)c1
InChIKey: QKTOTGBNJWCMHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.19, ALogP 6.49, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Oc1cncc(Cl)c1
InChIKey: RRWJTXTYXJZLDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.79, ALogP 5.74, HBA 6, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Oc1cncc(Cl)c1
InChIKey: VRSDQBOAXJCQAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.79, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(I)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: DLEOYLKIYQEQPJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 557.8, ALogP 4.68, HBA 5, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: RPQZTDAFWZHQAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.93, ALogP 4.09, HBA 6, HBD 2, PSA 106.62, QED 0.52
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Oc1cncc(Cl)c1
InChIKey: OJAPMQOSCNHZIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 476.9, ALogP 3.99, HBA 7, HBD 2, PSA 140.53, QED 0.37
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: XLVAILWENPLNQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.01, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: RONQKTMVQHLWFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.99, ALogP 3.48, HBA 7, HBD 2, PSA 131.53, QED 0.47
Compound (SMILES): CC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: LALWWOHHASLXCM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.75, ALogP 5.84, HBA 5, HBD 1, PSA 85.36, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: LNIULHRHMSPYQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.16, ALogP 6.29, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cncc(Cl)c2)c(F)c1)c1ccc(Cl)cc1Cl
InChIKey: IGYVYFSWBONPAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.7, ALogP 5.77, HBA 4, HBD 1, PSA 68.29, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1Oc1cncc(Cl)c1
InChIKey: ATATWYPMZHQPEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.33, ALogP 5.16, HBA 6, HBD 1, PSA 94.59, QED 0.48
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: MWAFLDQEXDZJCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.82, ALogP 5.69, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: RZMITOXFEZQFMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.79, ALogP 5.38, HBA 5, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: HKPZGTVJXKCQLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.34, ALogP 5.75, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): O=c1c2c(on1Cc1ccc(I)cc1)CCNCC2
InChIKey: FKXIIGYVOKUNNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.19, ALogP 1.78, HBA 4, HBD 1, PSA 47.17, QED 0.82
Compound (SMILES): O=c1c2c(on1Cc1cccc(I)c1)CCNCC2
InChIKey: WXDHBRNRXDDXOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.19, ALogP 1.78, HBA 4, HBD 1, PSA 47.17, QED 0.82
Compound (SMILES): O=c1c2c(on1Cc1ccccc1I)CCNCC2
InChIKey: JZNMNGVJKQNDNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 370.19, ALogP 1.78, HBA 4, HBD 1, PSA 47.17, QED 0.82
Compound (SMILES): COc1noc2c1CCNCC2
InChIKey: XOQMGSWBFVDATG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 168.2, ALogP 0.37, HBA 4, HBD 1, PSA 47.29, QED 0.66
Compound (SMILES): CCOc1noc2c1CCNCC2
InChIKey: CBAZYOHUXOJCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 182.22, ALogP 0.76, HBA 4, HBD 1, PSA 47.29, QED 0.73
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CCCn1oc2c(c1=O)CCNCC2
InChIKey: WGBUQJHROJPRNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 196.25, ALogP 0.54, HBA 4, HBD 1, PSA 47.17, QED 0.75
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2O)cc1
InChIKey: SGPXJCVFCJANKN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CC1=C(c2ncnn2C2CCC(C(F)(F)F)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: ZRZUZERPHAXYER-RUZSNYSVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Antagonist activity at human Kv1.5 expressed in mouse L929 cells assessed as inhibition of delayed rectifier repolarization current by patch clamp assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 565.35, ALogP 7.54, HBA 6, HBD 1, PSA 60.56, QED 0.33
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OCc2ccccc2)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIKey: YQQWKAPXNBNEJY-PJGZEUCASA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 670.18, ALogP -1.03, HBA 11, HBD 10, PSA 343.03, QED 0.11
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@H]2C(C(=O)Nc3ccc(N(C)C)cc3)C[C@H]1N2Cc1ccccc1
InChIKey: HRBMESHSNKKVBJ-WKVWHISVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of middle T-tagged at N terminus (MEYMPME) full length human recombinant PDK1 using PDKtide as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by TR-FRET uHTS assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.58, ALogP 3.86, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): CCNC(=O)c1cccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1
InChIKey: JSCRCECGNHPGDY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 480.59, ALogP 2.58, HBA 7, HBD 3, PSA 130.31, QED 0.45
Compound (SMILES): CCNC(=O)c1cccc(C(=O)NCCN2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1
InChIKey: VDDQOGYORIZJNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.58, ALogP 1.09, HBA 8, HBD 3, PSA 133.55, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: IXDTWYVAYLILOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.62, ALogP 2.64, HBA 8, HBD 3, PSA 130.31, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(C(=O)NCCN2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: PHJKODPPONELIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 487.61, ALogP 1.15, HBA 9, HBD 3, PSA 133.55, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: XZEVSGANERUOOE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 515.66, ALogP 3.84, HBA 9, HBD 2, PSA 127.51, QED 0.46
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1
InChIKey: NOIHKZDGMKIHMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 459.55, ALogP 2.59, HBA 8, HBD 3, PSA 138.51, QED 0.49
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1
InChIKey: CLHJWTGEHRKCOS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.54, ALogP 2.89, HBA 7, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: CQMOSWGPJHVHLC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 405.52, ALogP 2.92, HBA 7, HBD 2, PSA 110.44, QED 0.79
Compound (SMILES): CC(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: KHHINHQHUHGNAF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 347.44, ALogP 1.53, HBA 6, HBD 2, PSA 101.21, QED 0.85
Compound (SMILES): NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: YJIAXMSFKWGHSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.41, ALogP 1.36, HBA 6, HBD 2, PSA 98.13, QED 0.89
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCCCC3)c2s1
InChIKey: OGGAXCGKZTXIMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.34, ALogP 1.78, HBA 5, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): CCNc1ncnc2cc(C(N)=O)sc12
InChIKey: YDSXTZWHHFZKML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 222.27, ALogP 1.22, HBA 5, HBD 2, PSA 80.9, QED 0.82
Compound (SMILES): NC(=O)c1cc2ncnc(Cl)c2s1
InChIKey: UGHXFHLQVJRWID-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.65, ALogP 1.44, HBA 4, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CC(=O)NCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: FQNWLUWHDYGQEJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.42, ALogP 1.14, HBA 6, HBD 2, PSA 101.21, QED 0.87
Compound (SMILES): CC(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: CYKFBJNULRRZFT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.43, ALogP 0.05, HBA 7, HBD 2, PSA 104.45, QED 0.79
Compound (SMILES): CC(=S)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: TZDSTEUXHBSJJN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.51, ALogP 2.33, HBA 6, HBD 2, PSA 84.14, QED 0.79
Compound (SMILES): CC(=S)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: IAZIQOBNUOFMFE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.5, ALogP 0.85, HBA 7, HBD 2, PSA 87.38, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: PFDJAZISMIJOOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.5, ALogP 2.17, HBA 6, HBD 2, PSA 101.21, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: NSPKBHVNVJWICU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.53, ALogP 2.56, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CCO)c1cccc(F)c1
InChIKey: BNSKTIACOBJLNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.39, ALogP 3.46, HBA 3, HBD 4, PSA 90.04, QED 0.55
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIKey: QPDAFPVNIOVXCG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.47, ALogP 3.89, HBA 3, HBD 3, PSA 73.05, QED 0.6
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIKey: LJQLCPYRTIQYAH-QFIPXVFZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.56, ALogP 4.22, HBA 5, HBD 2, PSA 82.72, QED 0.54
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cn2)c1
InChIKey: CNQICKRUYCWBEH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.48, ALogP 3.08, HBA 5, HBD 2, PSA 86.38, QED 0.61
Compound (SMILES): COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NGOKTEXAUPRBFP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)-mediated bufuralol hydroxylation to 4'-Hydroxybufuralol
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 3.11, HBA 4, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: KACIGJBSABVNRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)-mediated midazolam hydroxylation to 1'-Hydroxymidazolam
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.49, ALogP 3.68, HBA 4, HBD 2, PSA 73.49, QED 0.61
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: FXVIJUPKVPPUNX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.53, ALogP 4.22, HBA 4, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: GQMCGRYPKMDMGV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.53, ALogP 3.45, HBA 5, HBD 2, PSA 82.72, QED 0.57
Compound (SMILES): COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: VRZUDQNRTCEYKK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.56, ALogP 4.61, HBA 4, HBD 2, PSA 73.49, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)N(CCO)Cc1ccccc1
InChIKey: MPCRMOBUNIRDSJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.4, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.65
Compound (SMILES): COc1cccc(C(CCO)NC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: QAGMCUQKCSBMNN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.42, ALogP 3.33, HBA 4, HBD 4, PSA 99.27, QED 0.52
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: MTJPSOHLRSAFBG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.4, ALogP 3.75, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(OC)c3)oc2c1
InChIKey: LKWVXFHHDXFBRZ-ZFYFIJDHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Non competitive inhibition of sEH (unknown origin) using varying levels of PHOME as substrate by Dixon plot analysis
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 638.58, ALogP -1.17, HBA 16, HBD 7, PSA 236.43, QED 0.14
Compound (SMILES): NC(=O)C1=C(N)C(=O)C=C(Nc2ccccc2O)C1=O
InChIKey: PAYLFJFRBIHGBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) after 20 mins by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 273.25, ALogP -0.46, HBA 6, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChIKey: SGNXVBOIDPPRJJ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CC(=O)C1=CC[C@@H]2CC[C@H]1N2
InChIKey: DYSCFNKIZDWMSK-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 151.21, ALogP 1.03, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
InChIKey: YQMSHMLJUFBQKQ-MNOVXSKESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR from rat hippocampus
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccccc1)c1ccccc1O
InChIKey: NQLCKTLOSJVDJM-SEBJLUHNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate incubated for 60 mins by Ampliflu red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 266.3, ALogP 3.73, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)c2c(O)cccc2OC)ccc1O
InChIKey: INLRBKGCQYPRIU-ANFDWSRQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.35, ALogP 3.45, HBA 6, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: CMCZZCXSRJJHPK-KSMSJBKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.3, ALogP 3.44, HBA 4, HBD 3, PSA 77.76, QED 0.35
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: KKEASVWIFJMKDD-RFALSVCPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 431.07 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.29, ALogP 3.14, HBA 5, HBD 4, PSA 97.99, QED 0.23
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: KFSHJLWFYLYSAX-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 300.74, ALogP 4.2, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2ccccc2O)ccc1O
InChIKey: AWAUDSUGWZKWGZ-JHMJBTLWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 296.32, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2c(O)cccc2OC)ccc1O
InChIKey: RIGZPCRKJLUEOF-XOKGJFMYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 326.35, ALogP 3.57, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2c(O)cccc2O)cc1OC
InChIKey: DJBTZEALBIODHH-XOKGJFMYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 25160 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 3.57, HBA 5, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2c(O)cccc2O)ccc1O
InChIKey: DMTUEDOQORHYRA-BUSIMMOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.32, ALogP 3.26, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccccc1O
InChIKey: GEUBOANDXYLBSM-JGOQQPJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 860.46 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.74, ALogP 4.5, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): C#CCN(C)[C@H](CF)CC(C)C
InChIKey: DJVLAACQKVGQRM-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 171.26, ALogP 1.94, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): C#CCN(C)[C@H](CF)CC(=C)C
InChIKey: RGSYIBGBLSBYNE-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 169.24, ALogP 1.86, HBA 1, HBD 0, PSA 3.24, QED 0.45
Compound (SMILES): C#CCN(C)[C@H](CF)Cc1ccco1
InChIKey: XBKZEROHOXZUGT-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 195.24, ALogP 1.73, HBA 2, HBD 0, PSA 16.38, QED 0.67
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)O)ncn1-2
InChIKey: LNWKMCTYBSXUHQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.33, ALogP 2.3, HBA 5, HBD 1, PSA 80.37, QED 0.73
Compound (SMILES): c1ccc(C(c2ccccc2)[N+]23CCN(CC2)CC3)cc1
InChIKey: BRRJWOHZWVFGGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.41, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): N#CC(c1ccccc1)C1CN2CCC1CC2
InChIKey: GZWBPBAFHZMUEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of calcium influx by calcium-4 based FLIPR analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 226.32, ALogP 2.64, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor isolated from brain
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to Integrin alpha2bbeta3 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta8 (Glu43 to Arg684 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1076.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCSCCOCCOCCOCCOCCOCCOCCO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LDVWGBGQDNJFFY-KFIZHRIMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1000.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)[C@@H](CCCCNC(=O)CCSCCOCCOCCOCCOCCOCCOCCO)NC1=O
InChIKey: VHOAQASXQVEHKS-VIBCZQBBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by competitive ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 986.16, ALogP -2.33, HBA 16, HBD 11, PSA 349.41, QED 0.02
Compound (SMILES): CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O
InChIKey: RHBOHEXDGUVIIY-WHOFXGATSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 234.34, ALogP 3.02, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@](C)(O)CC[C@]12O
InChIKey: IXQJBPRUTQTCMW-ILXRZTDVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.34, ALogP 2.13, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC(=O)O
InChIKey: ZAWWSYIDZKWRAI-DTFKRFDDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 318.46, ALogP 4.78, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C)=O
InChIKey: GWLGWWOKIBLQJF-YGUYEABBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 260.42, ALogP 4.93, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@H](O)/C(C)=C\C1=O
InChIKey: AGMVUQMPIYDZOG-LSLMRWIDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 268.35, ALogP 1.49, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@@H](O)/C(C)=C\C1=O
InChIKey: AGMVUQMPIYDZOG-HOHRPOLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.35, ALogP 1.49, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2cc(=O)n(CC3CN4CCC3CC4)c3ccccc23)c1
InChIKey: BWIUDGOSVXNDKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.59, ALogP 3.06, HBA 5, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): O=c1cc(-c2cccc3[nH]ccc23)c2ccccc2n1CC1CN2CCC1CC2
InChIKey: IOTQYEJCFAERLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.5, ALogP 4.49, HBA 3, HBD 1, PSA 41.03, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1CC2
InChIKey: GIVLVDCIMORORF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.46, ALogP 4.01, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccccc2n1CC1CNCCO1
InChIKey: NCANIKGDAMBPHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 320.39, ALogP 2.66, HBA 4, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccccc2n1CC1CCCNC1
InChIKey: UNHPJHBWQMDGOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as calcium ion influx by FRET assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.42, ALogP 3.67, HBA 3, HBD 1, PSA 34.03, QED 0.8