lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: VIDGUWYBKZWBHV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.31, ALogP 5.81, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: JLXWMNILSGEZEV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.33, ALogP 5.54, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: CUOAICAYRBIOOW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.32, ALogP 5.68, HBA 3, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1
InChIKey: MOESXQFGHNEYAH-RUDMXATFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: MPTXUTHHWCOIOC-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 673.76, ALogP 5.61, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(Br)c3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: LWYCDBRYJMVNSS-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 724.6, ALogP 5.81, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(F)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: DEJIYPKETDAARD-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 663.7, ALogP 5.19, HBA 11, HBD 1, PSA 151.46, QED 0.27
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(Br)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: QAORGHLWCCFYCD-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 724.6, ALogP 5.81, HBA 11, HBD 1, PSA 151.46, QED 0.24
Compound (SMILES): CSc1ccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: UXKJLOHIXKUDBA-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 691.8, ALogP 5.77, HBA 12, HBD 1, PSA 151.46, QED 0.18
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(I)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: GKHKKKFWFAYGDA-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin) expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 771.6, ALogP 5.65, HBA 11, HBD 1, PSA 151.46, QED 0.19
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCCCCC(=O)O)c(F)c1F
InChIKey: UHUKZEBQYYRWMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.31, ALogP 1.95, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIKey: OIDIBMYPDRHIGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 337.32, ALogP 3.04, HBA 3, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F
InChIKey: FBNVGSUZKKTWEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.32, ALogP 1.72, HBA 4, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(NS(N)(=O)=O)CC2
InChIKey: IHMUXRMTNOZVBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-2 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.33, ALogP 0.48, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): NS(=O)(=O)NC1CCc2ccccc21
InChIKey: XDMSKLUZMCCHNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-2 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 212.27, ALogP 0.47, HBA 2, HBD 2, PSA 72.19, QED 0.75
Compound (SMILES): COc1cccc2c1CCCC2NS(N)(=O)=O
InChIKey: SYGMTLJAYOCPQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-2 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 256.33, ALogP 0.87, HBA 3, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): NS(=O)(=O)NC1CCc2ccccc2C1
InChIKey: BDUDVJDHVPXEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-2 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 226.3, ALogP 0.34, HBA 2, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CC(NS(N)(=O)=O)C2
InChIKey: PCSNAVTZVOVIFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-2 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 272.33, ALogP -0.04, HBA 4, HBD 2, PSA 90.65, QED 0.8
Compound (SMILES): NS(=O)(=O)NC1Cc2ccccc2C1
InChIKey: RUPMWRGJZKCKIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-2 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 212.27, ALogP -0.05, HBA 2, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC(=O)N1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: LPUKQYMVQKKFDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.47, ALogP 3.26, HBA 4, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)C5CCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: XREFALVDTTWKHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.54, ALogP 4.04, HBA 4, HBD 0, PSA 58.44, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C(=O)C5CCCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: JFFGVOPJUAANHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.59, ALogP 4.82, HBA 4, HBD 0, PSA 58.44, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(S(C)(=O)=O)C4)c4ccccc43)c(F)c2)cn1
InChIKey: KAIDGTLQGGBMTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 2.68, HBA 5, HBD 0, PSA 75.51, QED 0.61
Compound (SMILES): CN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: XXFHPJXXAUJLMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.46, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CN1CCC2(CCN(Cc3ccc(-c4cnn(C)c4)cc3F)C2=O)C1
InChIKey: SGHOFWAWAWFGNQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: VLVGCRRQSPTZQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.49, ALogP 3.74, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCNCC4)c4ccccc43)c(F)c2)cn1
InChIKey: XPXICPXHKWGNRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 3.39, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: BQTIQOLOOCOXPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 4.27, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: FYCQECDOZNORPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.55, ALogP 4.66, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: RAOCRRYTMVRXNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.58, ALogP 5.05, HBA 4, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: FQZBVAPUXRWNMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.61, ALogP 5.44, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CC(C)N1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: OLYPNLJFKTVYMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.12, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(OCCO4)c4ccccc43)c(F)c2)cn1
InChIKey: LUQMRFHPCPWDMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.39, ALogP 2.97, HBA 5, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(CN3CC4(OCCO4)c4ccccc43)c(F)c2)cn1
InChIKey: WGGGPDGYZIHDGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 3.45, HBA 5, HBD 0, PSA 39.52, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCCO4)c4ccccc43)cc2)cn1
InChIKey: OBKCBMVNFREILN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.64, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CN1CCCC12C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)c1ccccc12
InChIKey: IDNFFKGWHRNHPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 3.55, HBA 4, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: QQWMBNHFQAYFPP-VQTJNVASSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.49, ALogP 3.56, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): Fc1ccc([C@@H]2CNC[C@H]2c2nc(N3CCC3)c3cc(-c4cn[nH]c4)ccc3n2)cc1
InChIKey: JBGSUTXZCKJPKB-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.49, ALogP 3.84, HBA 5, HBD 2, PSA 69.73, QED 0.53
Compound (SMILES): CN(C)CCNc1nc([C@@H]2CNC[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: VZPVFOKTKMRVPA-FCHUYYIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.55, ALogP 3.6, HBA 6, HBD 3, PSA 81.76, QED 0.4
Compound (SMILES): CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: FZNNDHNMIKEKCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.9, ALogP 2.73, HBA 5, HBD 3, PSA 106.77, QED 0.43
Compound (SMILES): NCCC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: DEVQUNLMSSZVOY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.88, ALogP 2.52, HBA 5, HBD 4, PSA 129.55, QED 0.38
Compound (SMILES): NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: WZZSMRPQWMDPQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.95, ALogP 3.94, HBA 5, HBD 4, PSA 129.55, QED 0.29
Compound (SMILES): NCc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIKey: TWIVYLNQJXOFFE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.95, ALogP 3.94, HBA 5, HBD 4, PSA 129.55, QED 0.29
Compound (SMILES): C[N+]1(C)C[C@@H](c2ccccc2)[C@H](c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)C1
InChIKey: NKPRLPJLIAJOCL-VQTJNVASSA-O
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.48, ALogP 3.27, HBA 3, HBD 2, PSA 74.43, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2CN(C)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: RINUIXSHMABIND-VQTJNVASSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.13, HBA 5, HBD 2, PSA 86.9, QED 0.55
Compound (SMILES): CN(C)CCN(C)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: RMLVHGIFSMSTPF-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.54, ALogP 3.4, HBA 6, HBD 2, PSA 86.96, QED 0.44
Compound (SMILES): CN(CCO)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: KNXAAUXJYZDYLN-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.47, ALogP 2.83, HBA 6, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): CN(CCCO)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ABAXGKKDZNTTAD-HXUWFJFHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.49, ALogP 3.22, HBA 6, HBD 3, PSA 103.95, QED 0.4
Compound (SMILES): CN(CCO)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: KNXAAUXJYZDYLN-IBGZPJMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 406.47, ALogP 2.83, HBA 6, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): CN(C)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: WISDSCBNPFMRSU-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.44, ALogP 3.47, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: KHLBPEISKHAEMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.8, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): NC(c1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: NMVQKQZIFRBWNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3ccc(Cl)cc3)nc12
InChIKey: MPBXAFKZGHQKPT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.82, ALogP 3.02, HBA 5, HBD 3, PSA 109.68, QED 0.5
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3cccc(Cl)c3)nc12
InChIKey: GVOJSDSHNFLVIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 3.02, HBA 5, HBD 3, PSA 109.68, QED 0.5
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: MOUINQTZPZGTJV-ZWKOTPCHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.41, ALogP 2.92, HBA 4, HBD 3, PSA 86.46, QED 0.51
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ZJEWXEAMZOTZGE-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.86, ALogP 3.44, HBA 4, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: OPAKYLFMNWKYEP-ZWKOTPCHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.41, ALogP 3.8, HBA 4, HBD 3, PSA 86.46, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: OVLBSDJCLWRETA-IZZNHLLZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.9, QED 0.37
Compound (SMILES): O=c1[nH]c([C@@H]2CN(Cc3ccccc3)C[C@H]2c2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: LZQNJDQXSZXERV-LOSJGSFVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.53, ALogP 4.84, HBA 4, HBD 2, PSA 77.67, QED 0.39
Compound (SMILES): O=c1[nH]c([C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccc2F)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: YDVLNCPTJDTOBQ-BJKOFHAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.53, ALogP 4.84, HBA 4, HBD 2, PSA 77.67, QED 0.39
Compound (SMILES): O=C(Cc1cccnc1)N[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BGLDOMKPCPRMTR-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.95, ALogP 4, HBA 5, HBD 3, PSA 116.42, QED 0.32
Compound (SMILES): CCN[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: AEJOTVGHCRQIAC-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.88, ALogP 3.86, HBA 4, HBD 3, PSA 86.46, QED 0.46
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-INIZCTEOSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@@H](N)Cc3cccc(F)c3)nc12
InChIKey: RVYJKUWZLONOCK-INIZCTEOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.39, ALogP 2.7, HBA 5, HBD 3, PSA 109.68, QED 0.49
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12
InChIKey: RVYJKUWZLONOCK-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 2.7, HBA 5, HBD 3, PSA 109.68, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: IFSJHRROANUFFS-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.4, ALogP 2.56, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): CCOc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: QHVMZZJEOAIYCY-SFHVURJKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.43, ALogP 2.95, HBA 5, HBD 3, PSA 109.68, QED 0.48
Compound (SMILES): COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1OC
InChIKey: GBCXUWILZAHWQL-INIZCTEOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.43, ALogP 2.57, HBA 6, HBD 3, PSA 118.91, QED 0.46
Compound (SMILES): N[C@H](Cc1ccc(F)c(F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XIABLTGVFHRZRR-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.36, ALogP 2.83, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: RUADOXJFDNTWNZ-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): N[C@H](Cc1cccc(F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: JGMJIFAXYMYHRC-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant 6-His-tagged ROCK2 expressed in baculovirus-infected Sf9 cells using LCB-AKRRRLSSLRA-NH2 as substrate after 25 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1cccc(N2CCCC2=O)c1
InChIKey: FCKFTJUSWBCXQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccccc1N1CCCC1=O
InChIKey: XGCISRFVESWQHH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCCC2C)ccc1N1CCCC1=O
InChIKey: BBISWONXAIGPDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 336.46, ALogP 2.68, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCCC2C)c(C)cc1N1CCCC1=O
InChIKey: XAKBMVVEBVZAFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.48, ALogP 2.99, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1
InChIKey: MBZMRRSVLXIJLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.42, ALogP 1.77, HBA 4, HBD 0, PSA 70.58, QED 0.85
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: XIGHYFVSBQBWCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.41, ALogP 1.9, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: VGFCMULUCZSZNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.46, ALogP 3.05, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: YEOMWWOLTSBVDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.47, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChIKey: WHUVLMAVFFXULN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.45, ALogP 2.84, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIKey: KRYFKXQGKJKXJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.49, ALogP 1.79, HBA 4, HBD 0, PSA 74.76, QED 0.83
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: NQGQWZLZLZBCGY-MUUNZHRXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 525.78, ALogP 7.83, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WQOUNYVRWYXXHY-GDLZYMKVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.81, ALogP 8.22, HBA 4, HBD 1, PSA 37.39, QED 0.14
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: KWHAMKBXTGKPOH-OAQYLSRUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.06, ALogP 6.14, HBA 4, HBD 1, PSA 37.39, QED 0.28
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NABJRKRPLBDFTB-HSZRJFAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 504.12, ALogP 6.92, HBA 4, HBD 1, PSA 37.39, QED 0.21
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: GHBNZZGMFQJJER-XMMPIXPASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.15, ALogP 7.31, HBA 4, HBD 1, PSA 37.39, QED 0.19
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NXNSSEKZKUPRMX-AREMUKBSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: Ki = 0.129 nM (pChEMBL 9.890000343322754)
Descriptors: MW 546.2, ALogP 8.09, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C#CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@H](C)Cc1ccc(OC)cc1
InChIKey: JBBGGNXIRLPBOK-RUZDIDTESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 483.7, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.22
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: NLIQKDYVOZKRKM-OAQYLSRUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.59, ALogP 5.1, HBA 4, HBD 1, PSA 37.39, QED 0.38
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: MJKWWKZMIZQQKV-JOCHJYFZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.62, ALogP 5.49, HBA 4, HBD 1, PSA 37.39, QED 0.33
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: QGMXFCSIUUOMFC-HSZRJFAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 455.65, ALogP 5.88, HBA 4, HBD 1, PSA 37.39, QED 0.29
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AJYBZZYANZLDFM-XMMPIXPASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.67, ALogP 6.27, HBA 4, HBD 1, PSA 37.39, QED 0.25
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: JEELLCNUPDNAEM-RUZDIDTESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.7, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.22
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: UHBQVRDIKUXATE-HHHXNRCGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 511.75, ALogP 7.44, HBA 4, HBD 1, PSA 37.39, QED 0.17
Compound (SMILES): C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using MBP-C125Swe as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.37, ALogP 3.09, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)Nc4ccccc4)cc3s2)cc1
InChIKey: UQKNWKDPYJSLJM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HD exon 1 fusion protein with 51 glutamine residues (unknown origin) aggregation expressed in Escherichia coli SURE after 16 hrs by Western blotting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.47, ALogP 4.59, HBA 6, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN1a/GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glutamate/glycine-induced channel current at -60 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Br)cc4)C3)c(-c3ccccc3)c2c1
InChIKey: MVYNQMRZRULRIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Inhibition of NMDA GluN2D receptor (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 558.43, ALogP 5.81, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant GluN1/GluN2B receptor expressed in human osteosarcoma cells after 5 mins by FLIPR/Ca2+ assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CC(=O)CN1CCN(CCc2ccc(-c3cccc(N)n3)cc2)CC1
InChIKey: IXZAZBWJQHWVHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.46, ALogP 2.08, HBA 5, HBD 1, PSA 62.46, QED 0.87
Compound (SMILES): N=C(Nc1ccc(CCNCCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: ATVRASTXXITQAM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.95, ALogP 5.21, HBA 3, HBD 3, PSA 47.91, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)ccc1NC(=S)NCCc1ccc(O)c(O)c1
InChIKey: CLIRKOSWLQJQNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 542.57, ALogP 4.91, HBA 7, HBD 6, PSA 152.26, QED 0.1
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NTIIQUNUOPKFJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 240.37, ALogP 3.45, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ATOCPIDNIWTAKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 302.44, ALogP 4.81, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Nc1cc(O)ccc1Cl
InChIKey: FWUALUHYKLDYAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): Cc1cc(C)[n+](-c2cccc(O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XGOGSWTWVBKINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 214.29, ALogP 2.59, HBA 1, HBD 1, PSA 24.11, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](-c2cc(O)ccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QPIMFNHLQIFNER-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 248.73, ALogP 3.25, HBA 1, HBD 1, PSA 24.11, QED 0.77