lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: CBLLHAMJWDFKBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibition of human P2Y11 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 417.55, ALogP 7.11, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: PRPFBJLQOIBXJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibition of human P2Y11 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 403.53, ALogP 6.94, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WUEURVOTFFPCAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibition of human P2Y11 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 431.41, ALogP 6.54, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: VIDGUWYBKZWBHV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y12 receptor transfected in HEK293 cells assessed as [beta-33P] bound to cells after 1 hr by scintillation counting analysis
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 409.31, ALogP 5.81, HBA 3, HBD 2, PSA 63.25, QED 0.53
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-1 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-1 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-1 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-1 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-1 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 10230 nM (pChEMBL 4.989999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes esterase activity of carbonic anhydrase-1 using 4-nitrophenylacetate as substrate after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 212.27, ALogP -0.05, HBA 2, HBD 2, PSA 72.19, QED 0.72
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 = 6309.57 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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.59, ALogP 4.82, HBA 4, HBD 0, PSA 58.44, QED 0.53
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 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.46, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.69
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 = 3800 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(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 = 3100 nM (pChEMBL 5.510000228881836)
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 = 5128.61 nM (pChEMBL 5.289999961853027)
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 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 472.61, ALogP 5.44, HBA 4, HBD 0, PSA 41.37, QED 0.48
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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.39, ALogP 2.97, HBA 5, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: QQWMBNHFQAYFPP-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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): CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: FZNNDHNMIKEKCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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): NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: WZZSMRPQWMDPQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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): COc1ccc([C@@H]2CN(C)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: RINUIXSHMABIND-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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): NC(c1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: NMVQKQZIFRBWNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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)c3cccc(Cl)c3)nc12
InChIKey: GVOJSDSHNFLVIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ZJEWXEAMZOTZGE-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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): N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (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): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1
InChIKey: MBZMRRSVLXIJLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 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(NC(=O)C(C)(C)C)cc1
InChIKey: YEOMWWOLTSBVDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 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): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIKey: KRYFKXQGKJKXJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 372.4 nM (pChEMBL 6.429999828338623)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 521.4 nM (pChEMBL 6.28000020980835)
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 recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 33790 nM (pChEMBL 4.46999979019165)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 43380 nM (pChEMBL 4.360000133514404)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 397.8 nM (pChEMBL 6.400000095367432)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
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 recombinant human BACE1 by 7-methoxycoumarin-4-yl-acetyl-based FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.37, ALogP 3.09, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of GluN1a/GluN2B 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 = 90000 nM (pChEMBL 4.050000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): N=C(Nc1ccc(CCNCCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: ATVRASTXXITQAM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 248.73, ALogP 3.25, HBA 1, HBD 1, PSA 24.11, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1
InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1O
InChIKey: JFAZRGWWAAXQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): C=CCNc1ccc(S(N)(=O)=O)cc1
InChIKey: VAJTTWBJPRHZLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 212.27, ALogP 0.93, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCCN2
InChIKey: QHENAAWCTFTYNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 212.27, ALogP 0.69, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC(F)CNc1ccc(S(N)(=O)=O)cc1
InChIKey: SOUNAOSCBCINMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 232.28, ALogP 1.1, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC1CN(C)S(=O)(=O)c2ccc(N)cc21
InChIKey: NFKJPFIHQJUHIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 226.3, ALogP 1.01, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CCCNS(=O)(=O)c1ccc(N)cc1
InChIKey: PEDHCXVSNZZLSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 214.29, ALogP 0.96, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): C=C(C)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: HJTXIPSXVHXGLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 226.3, ALogP 1.12, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CC(C)(F)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: HNQFXHBQJOAFFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 246.31, ALogP 1.3, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(C)F)cc1
InChIKey: LNHVNEAFZFEELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 274.32, ALogP 1.28, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CC(F)(Cl)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: LAVRPNASZZLINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 266.73, ALogP 1.47, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: LKCDWLBHZJJIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 250.27, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCC(F)Cl)cc1
InChIKey: GYVVZOPLCVADLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 266.73, ALogP 1.47, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCC(F)F)cc1
InChIKey: XHJUWRCGUMTFCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2123 nM (pChEMBL 5.670000076293945)
Descriptors: MW 250.27, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): C=C(Cl)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: WLSILBGFVZSJFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 246.72, ALogP 1.3, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): C=C(Cl)CN(CC(=C)Cl)S(=O)(=O)c1ccc(N)cc1
InChIKey: CCABKYPWSAHUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 321.23, ALogP 2.76, HBA 3, HBD 1, PSA 63.4, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(-c4ccccc4)c3)c2cc1OC
InChIKey: QSNRYLKZJBIXOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccncc3)c2cc1OC
InChIKey: HJBJRPSIVVAUEY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.79, HBA 6, HBD 1, PSA 69.16, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc4[nH]cnc4c3)c2cc1OC
InChIKey: UVCICGUVSJJFGD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OC
InChIKey: DTUCHVRTWHBOKV-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 pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 306.33, ALogP 3.26, HBA 6, HBD 1, PSA 80.06, QED 0.8
Compound (SMILES): C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
InChIKey: AKGXRWOSGJLLNQ-VOTSOKGWSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cn3)CC2)c1
InChIKey: RBDSYHYBFFEKPK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.59, ALogP 6.12, HBA 6, HBD 2, PSA 100.99, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: MXPRNVBVWZYUBT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 561.64, ALogP 7.05, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: WALKEHMKBYERLO-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.55, ALogP 5.54, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: FDQJJGLILVSTRC-VTRAWOOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 451.61, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.26
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N(CC(C)C)CC(C)C)cc1
InChIKey: UWMFYZKADRSUCH-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 451.61, ALogP 6.04, HBA 4, HBD 0, PSA 48, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: BFIOZWKECDHGTG-AHSPQICUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 479.66, ALogP 7.11, HBA 4, HBD 0, PSA 48, QED 0.16
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: LQJZREHSTLSKHX-LXBJNYIASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 507.72, ALogP 7.89, HBA 4, HBD 0, PSA 48, QED 0.12
Compound (SMILES): C=CCN(CC=C)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: PFOQYXTWXHVEDB-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.52, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.29
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCCC2)cc1
InChIKey: OQTLHJPBUMXZHC-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 23160 nM (pChEMBL 4.630000114440918)
Descriptors: MW 407.51, ALogP 4.91, HBA 4, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCCC2C)cc1
InChIKey: SWSRLVOJNNQFCC-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.54, ALogP 5.3, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCC(C)C2)cc1
InChIKey: ZPNDWRYYRUUXLA-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.54, ALogP 5.15, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(C)CC2)cc1
InChIKey: IYWKSVRNQXLVKW-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 421.54, ALogP 5.15, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: YJCAZHSMJLTVQV-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 367.45, ALogP 4.03, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): CCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: JGXOQTMNIZJDRX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.47, ALogP 4.42, HBA 4, HBD 1, PSA 56.79, QED 0.52
Compound (SMILES): CCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: AZRQUVUEZZPGNQ-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.36
Compound (SMILES): CCCCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: IFUPUDHACSOAHJ-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.55, ALogP 5.59, HBA 4, HBD 1, PSA 56.79, QED 0.27
Compound (SMILES): CCCCCCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: YPUUGRNXIVFRLY-LWVORGKXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.61, ALogP 6.37, HBA 4, HBD 1, PSA 56.79, QED 0.21
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])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: DHWSEXMNXLGQJB-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 690.7, ALogP 4.96, HBA 13, HBD 1, PSA 194.6, QED 0.15
Compound (SMILES): C=Cc1ccc(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: LRNCBBGMAUQBSX-DYBHYMMPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 671.74, ALogP 5.69, 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)c3cccc(C)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: IMLFGOWNGHAQHV-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 659.73, ALogP 5.36, 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)c3cccc(I)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: TXBBZSIJDCYPFL-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 771.6, ALogP 5.65, HBA 11, HBD 1, PSA 151.46, QED 0.19
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3I)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: UUPZDUKOVILMTP-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 771.6, ALogP 5.65, HBA 11, HBD 1, PSA 151.46, QED 0.19
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(N=[N+]=[N-])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: AZOMFKVUQUDYHA-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 686.72, ALogP 5.99, HBA 12, HBD 1, PSA 200.22, QED 0.1
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3cccc(Cl)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: XJJYQQGEWILHAT-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 680.15, ALogP 5.7, HBA 11, HBD 1, PSA 151.46, QED 0.25
Compound (SMILES): CSc1cccc(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)c1
InChIKey: LHJDUDHPEOXQAT-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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)c3cccc(C#N)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: JANLXDVWIISBJQ-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 670.72, ALogP 4.92, HBA 12, HBD 1, PSA 175.25, QED 0.28
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccccc3C)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: CMNSJZBBRGQRNB-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin) expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 659.73, ALogP 5.36, HBA 11, HBD 1, PSA 151.46, QED 0.27