lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: 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 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: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [125I]-N-(p-I-Bn)-THAZ from 5HT2C receptor in rat cerebral cortex membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
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 = 4786.3 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 = 7244.36 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 = 12022.64 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 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 = 2951.21 nM (pChEMBL 5.53000020980835)
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 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 = 102.33 nM (pChEMBL 6.989999771118164)
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 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 = 4.677 nM (pChEMBL 8.329999923706055)
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 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 = 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), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [125I]-N-(p-I-Bn)-THAZ from 5HT2C receptor in rat cerebral cortex membrane after 1 hr by scintillation counting analysis
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): COC1=C(c2ccccc2)C(=O)C=C(c2ccccc2)C1=O
InChIKey: RPHQALSHGDIMKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.32, ALogP 3.28, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): COc1c(O)c(-c2ccccc2)cc(O)c1-c1ccccc1
InChIKey: JZSWOSGTHVXPLU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 292.33, ALogP 4.44, HBA 3, HBD 2, PSA 49.69, QED 0.7
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 Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1ccccn1
InChIKey: OHHRCSFJGIZGOS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.47, ALogP 3.47, HBA 5, HBD 0, PSA 60.13, QED 0.53
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1cccnc1
InChIKey: CTEBRCNYVWWQDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.47, ALogP 3.47, HBA 5, HBD 0, PSA 60.13, QED 0.53
Compound (SMILES): CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1ccncc1
InChIKey: NKVXOUYQRVLICZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.47, ALogP 3.47, HBA 5, HBD 0, PSA 60.13, QED 0.53
Compound (SMILES): O=C(Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)Nc1ccccc1
InChIKey: QMLCQFFHWHNPJV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat kidney mitochondria after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.45, ALogP 4.05, HBA 4, HBD 1, PSA 56.03, QED 0.58
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 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 565.35, ALogP 7.54, HBA 6, HBD 1, PSA 60.56, QED 0.33
Compound (SMILES): CCn1ncnc1C1=C(C)Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: POGKCWGGOVCTAN-MRXNPFEDSA-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.26, ALogP 4.25, HBA 6, HBD 1, PSA 60.56, QED 0.74
Compound (SMILES): CCCn1ncnc1C1=C(C)Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JCENSGXJCFQJMO-QGZVFWFLSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 389.29, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.71
Compound (SMILES): CC1=C(c2ncnn2C(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: RCAAYZPEVIVVTL-QGZVFWFLSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.29, ALogP 4.81, HBA 6, HBD 1, PSA 60.56, QED 0.7
Compound (SMILES): CC1=C(c2ncnn2C2CCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: SNNKWSDEBYOJOE-HXUWFJFHSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.36, ALogP 5.73, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CC1=C(c2ncnn2C(C)(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: WJQGFYZHUPELCG-QGZVFWFLSA-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.32, ALogP 4.98, HBA 6, HBD 1, PSA 60.56, QED 0.66
Compound (SMILES): CC1=C(c2ncnn2C2CCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: NLJVBVXLKNRANH-LJQANCHMSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.33, ALogP 5.34, HBA 6, HBD 1, PSA 60.56, QED 0.63
Compound (SMILES): CC1=C(c2ncnn2C2CCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: SKRQJAQJDDESMD-GOSISDBHSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.3, ALogP 4.95, HBA 6, HBD 1, PSA 60.56, QED 0.67
Compound (SMILES): CC1=C(c2ncnn2CC2CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: IHQSHVTYJIOSQB-GOSISDBHSA-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.3, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): CC1=C(c2ncnn2CC(F)(F)F)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: XZOFQAWJBBRPNT-OAHLLOKOSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.23, ALogP 4.79, HBA 6, HBD 1, PSA 60.56, QED 0.65
Compound (SMILES): CC1=C(c2ncnn2CCC(F)(F)F)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: NFZSGVMEXDSCFR-MRXNPFEDSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.26, ALogP 5.18, HBA 6, HBD 1, PSA 60.56, QED 0.6
Compound (SMILES): CC1=C(c2ncnn2CCCC(F)(F)F)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: RCSNPHHVCZFCAG-QGZVFWFLSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457.29, ALogP 5.57, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): CC1=C(c2ncnn2C2CCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: PFFJHPRIJUZLHG-LJQANCHMSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.33, ALogP 5.26, HBA 6, HBD 1, PSA 60.56, QED 0.63
Compound (SMILES): CC1=C(c2ncnn2C2CCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: CQAWGBMMDZUZHZ-OAQYLSRUSA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.38, ALogP 6.04, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): CC1=C(c2ncnn2C2CCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(C)(C)C)cc2N1
InChIKey: YJJSTANVTFBBBL-OAQYLSRUSA-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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.41, ALogP 6.25, HBA 6, HBD 1, PSA 60.56, QED 0.51
Compound (SMILES): CC1=C(c2ncnn2C2CCC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: GQQNUPUNQHLYST-GOSISDBHSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.3, ALogP 5.97, HBA 6, HBD 1, PSA 60.56, QED 0.51
Compound (SMILES): NC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIKey: UCOYIUOEXIYJFD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant PDK1 (unknown origin) using RPRAATF peptide as substrate assessed as substrate phosphorylation by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.45, ALogP 5.77, HBA 3, HBD 2, PSA 82.22, QED 0.21
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of MTOR (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 Thr-308tide as substrate incubated for 10 mins prior to substrate addition measured after 40 mins by TR-FRET uHTS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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-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 = 4.9 nM (pChEMBL 8.3100004196167)
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-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 = 24 nM (pChEMBL 7.619999885559082)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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-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 = 23 nM (pChEMBL 7.639999866485596)
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-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 = 3.2 nM (pChEMBL 8.489999771118164)
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-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 = 13 nM (pChEMBL 7.889999866485596)
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-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 = 7.6 nM (pChEMBL 8.119999885559082)
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-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 = 29 nM (pChEMBL 7.539999961853027)
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-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 = 56 nM (pChEMBL 7.25)
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-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 = 300 nM (pChEMBL 6.519999980926514)
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-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 = 8600 nM (pChEMBL 5.070000171661377)
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-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 > 50000 nM (pChEMBL 4.301000118255615)
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-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 > 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-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 = 4400 nM (pChEMBL 5.360000133514404)
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-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 = 770 nM (pChEMBL 6.110000133514404)
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-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 = 39 nM (pChEMBL 7.409999847412109)
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-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 = 280 nM (pChEMBL 6.550000190734863)
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-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 = 650 nM (pChEMBL 6.190000057220459)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.39, ALogP 3.46, HBA 3, HBD 4, PSA 90.04, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CCO)c1ccccc1
InChIKey: LRMGYEXVQMHLLK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 336.4, ALogP 3.32, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CO)c1ccccc1
InChIKey: WMVYJMKZRNNBMQ-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 322.37, ALogP 2.93, HBA 3, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIKey: QPDAFPVNIOVXCG-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 = 6 nM (pChEMBL 8.220000267028809)
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: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 449.56, ALogP 4.22, HBA 5, HBD 2, PSA 82.72, QED 0.54
Compound (SMILES): COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCO)c1
InChIKey: NBEZUQQBPPIHDQ-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 < 1 nM (pChEMBL 9)
Descriptors: MW 426.47, ALogP 2.48, HBA 6, HBD 4, PSA 119.94, QED 0.4
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIKey: WSHAJIVCJZGUKJ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.61, ALogP 3.62, HBA 6, HBD 2, PSA 85.96, QED 0.41
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cn2)c1
InChIKey: CNQICKRUYCWBEH-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 394.48, ALogP 3.08, HBA 5, HBD 2, PSA 86.38, QED 0.61
Compound (SMILES): COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C(C)C)c1
InChIKey: JTWXITIUGHXHNT-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 364.45, ALogP 4.53, HBA 3, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NGOKTEXAUPRBFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP
Measurement: IC50 = 4306 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.42, ALogP 3.11, HBA 4, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): COCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: AVQDXYFGOJTGHH-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.45, ALogP 3.77, HBA 4, HBD 2, PSA 79.48, QED 0.62
Compound (SMILES): COc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: KBPGIJMXVIVAFP-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 < 1 nM (pChEMBL 9)
Descriptors: MW 365.44, ALogP 3.08, HBA 4, HBD 3, PSA 96.27, QED 0.6
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: KACIGJBSABVNRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin) using LCD-AKRRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay in presence of [33P]ATP
Measurement: IC50 = 8695 nM (pChEMBL 5.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.53, ALogP 4.22, HBA 4, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NVKYTICRJOAXIM-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 0.52
Compound (SMILES): COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: GQMCGRYPKMDMGV-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.53, ALogP 3.45, HBA 5, HBD 2, PSA 82.72, QED 0.57
Compound (SMILES): COc1cccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: REMVIDDMNBYDJS-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.56, ALogP 3.84, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: VRZUDQNRTCEYKK-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.56, ALogP 4.61, HBA 4, HBD 2, PSA 73.49, QED 0.54
Compound (SMILES): COc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: MJGUYOIMZHRNLB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.58, ALogP 5, HBA 4, HBD 2, PSA 73.49, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)N(CCO)Cc1ccccc1
InChIKey: MPCRMOBUNIRDSJ-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.4, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1F)N(CCO)Cc1ccccc1
InChIKey: WQGYKJCPHLVBDM-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.39, ALogP 3.24, HBA 3, HBD 3, PSA 81.25, QED 0.64
Compound (SMILES): COc1cccc(C(CCO)NC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: QAGMCUQKCSBMNN-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.42, ALogP 3.33, HBA 4, HBD 4, PSA 99.27, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: XJHJFSPDEPLSBG-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 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 278.32, ALogP 3.72, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: DWGJNYSMPHRXBP-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.37, ALogP 3.44, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: SHPXSZHACLUZDO-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 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 320.4, ALogP 3.83, HBA 2, HBD 3, PSA 69.81, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)OCc1ccccc1
InChIKey: FBVPIOMMLDGIAJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.33, ALogP 3.83, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)OCCc1ccccc1
InChIKey: DBMNEGKFLVXZQO-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.35, ALogP 3.87, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: YGXZRRWZPYIWED-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.35, ALogP 3.65, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)N1CCc2ccccc2C1
InChIKey: KITGKRAVFNXHDT-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.38, ALogP 3.67, HBA 2, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): O=C(NCC1CCCCC1)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: FTWZMQWAECOXDD-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 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.39, ALogP 3.78, HBA 2, HBD 3, PSA 69.81, QED 0.8
Compound (SMILES): COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1OC
InChIKey: XYMRHAZMVMRVAO-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c(OC)c1
InChIKey: IEBMZSUHFMKXJW-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: VUPUTDDLTBAWRC-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1cccc(OC)c1CNC(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIKey: RTTUUTQMTCFAGN-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 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1OC
InChIKey: XKBBVDPVTNUJQP-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 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1cc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc(OC)c1
InChIKey: OFTQPWXOUGAPLX-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.39, ALogP 3.42, HBA 4, HBD 3, PSA 88.27, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1F
InChIKey: WSSHTSUKUMQTAC-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 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 340.36, ALogP 3.55, HBA 3, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)N(C)c2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: BFWDLBUQYIGLSM-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.4, ALogP 3.43, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)N(CCO)c2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NGAVHWOZWVFLIS-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.42, ALogP 2.79, HBA 4, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)N(CCN(C)C)c2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: DCMGAFIIZAVTLN-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 = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.49, ALogP 3.36, HBA 4, HBD 2, PSA 73.49, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)N(CCN2CCCC2)c2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: VICPYUOROOQPTH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 3.9, HBA 4, HBD 2, PSA 73.49, QED 0.58