lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-UKRRQHHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-HOCLYGCPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-GDBMZVCRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-ZBFHGGJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-GOEBONIOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): NC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-ABAIWWIYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-XHDPSFHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-NHYWBVRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-IAQYHMDHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-LRDDRELGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-MLGOLLRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-WBMJQRKESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WUSGTAILSJGBRD-DYVFJYSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.29, ALogP 5.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)C[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WUSGTAILSJGBRD-GUYCJALGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.29, ALogP 5.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): NCC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-WBMJQRKESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): C[C@]12CCC(C(=O)O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIKey: KUBFMFNUVAVJPX-MWTROVGWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 329.44, ALogP 3.44, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC(=O)N2
InChIKey: ALRHYRAWLYQRBI-CBZIJGRNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 3.12, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC(=O)N2
InChIKey: RTOLOOMAEZHAIS-CBZIJGRNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5alpha-reductase type 2 assessed as formation dihydrotestosterone from [4-14C] testosterone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.45, ALogP 2.59, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCC4)cc3)nc2c1
InChIKey: ODBOLKIVGWJSLO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.37, ALogP 3.87, HBA 5, HBD 1, PSA 88.15, QED 0.76
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCC4)cc3)nc2c1
InChIKey: XBTGWFSYWFTJBS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.4, ALogP 4.26, HBA 5, HBD 1, PSA 88.15, QED 0.73
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCCC4)cc3)nc2c1
InChIKey: OUZPRQNPWGMPGP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 375.43, ALogP 4.65, HBA 5, HBD 1, PSA 88.15, QED 0.7
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCCCC4)cc3)nc2c1
InChIKey: SAXXUFCJIQSZEQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 389.46, ALogP 5.04, HBA 5, HBD 1, PSA 88.15, QED 0.62
Compound (SMILES): CC12CCC(OCC(=O)Nc3ccc(-c4nc5cc(C#N)ccc5o4)cc3)(CC1)CC2
InChIKey: SHIBFTMOBHRYLK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.49, ALogP 5.43, HBA 5, HBD 1, PSA 88.15, QED 0.6
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCC5CCCCC5C4)cc3)nc2c1
InChIKey: RNDUTQGBXOLVIB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.52, ALogP 5.68, HBA 5, HBD 1, PSA 88.15, QED 0.56
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCOCC4)cc3)nc2c1
InChIKey: WPJYCGFCNNWVER-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.4, ALogP 3.5, HBA 6, HBD 1, PSA 97.38, QED 0.73
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCNCC4)cc3)nc2c1
InChIKey: QZIOZFFODJNPBF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 3.07, HBA 6, HBD 2, PSA 100.18, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)CC1
InChIKey: UTPGOZKRLIRUNN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 476.53, ALogP 4.72, HBA 7, HBD 1, PSA 117.69, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: HQRMXEXHPLDOAQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.56, ALogP 5.03, HBA 7, HBD 1, PSA 117.69, QED 0.53
Compound (SMILES): COC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIKey: OAUJHYAQNKCZBN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.48, ALogP 3.86, HBA 7, HBD 1, PSA 117.69, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIKey: ZOIJEKFAQWZUGQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 462.51, ALogP 4.25, HBA 7, HBD 1, PSA 117.69, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OC(C)C)CC4)cc3)oc12
InChIKey: ZICQDCGZWIGFHW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.53, ALogP 4.64, HBA 7, HBD 1, PSA 117.69, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OCC(C)(C)C)CC4)cc3)oc12
InChIKey: NUULLSNHCCMWPB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.59, ALogP 5.28, HBA 7, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): CCC(C)(C)OC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIKey: ITJQDXRGCBBBML-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.59, ALogP 5.42, HBA 7, HBD 1, PSA 117.69, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)Oc5ccccc5)CC4)cc3)oc12
InChIKey: QXWSEDZUHMPRHO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 510.55, ALogP 5.29, HBA 7, HBD 1, PSA 117.69, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)OCc5ccccc5)CC4)cc3)oc12
InChIKey: LULRYPWFNZGQCZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 524.58, ALogP 5.43, HBA 7, HBD 1, PSA 117.69, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CC(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: WWFFFTOZMOBHHE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 504.59, ALogP 4.44, HBA 8, HBD 1, PSA 117.69, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CCC(C)(C)C)CC4)cc3)oc12
InChIKey: GYCIVBDDQVAWPG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.61, ALogP 5.53, HBA 6, HBD 1, PSA 91.39, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)CC(C)(C)C)CC4)cc3)oc12
InChIKey: LWUCENONEXHOJO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 488.59, ALogP 5.06, HBA 6, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(C(=O)NC(C)(C)C)CC4)cc3)oc12
InChIKey: RRQNGDIPYILZQP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.58, ALogP 4.6, HBA 6, HBD 2, PSA 120.49, QED 0.54
Compound (SMILES): CCCCS(=O)(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIKey: RARDKLLDSWKJRH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.62, ALogP 4.22, HBA 7, HBD 1, PSA 125.53, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)oc12
InChIKey: LLUQJARBBMATBS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 530.61, ALogP 4.48, HBA 7, HBD 1, PSA 125.53, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3)oc12
InChIKey: PRCFJLMFSAOTLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.63, ALogP 4.62, HBA 7, HBD 1, PSA 125.53, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: XTMOUVDBZGFGLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.59, ALogP 6.04, HBA 6, HBD 1, PSA 108.46, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: CZVGCFOPFQYZBA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.56, ALogP 5.65, HBA 6, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12
InChIKey: UWUZCUDLAKVJFL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.55, ALogP 4.17, HBA 7, HBD 1, PSA 111.7, QED 0.6
Compound (SMILES): CC(C)(C)c1cc[n+](C[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: COSLAWKXBMVAHB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.45, ALogP 3.36, HBA 0, HBD 0, PSA 7.76, QED 0.75
Compound (SMILES): CC(C)(C)c1cc[n+](CC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: WUEDUNCPOFHARE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.47, ALogP 3.56, HBA 0, HBD 0, PSA 7.76, QED 0.77
Compound (SMILES): CC(C)(C)c1cc[n+](CCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: FZUXDNTVQICJMH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.5, ALogP 3.95, HBA 0, HBD 0, PSA 7.76, QED 0.76
Compound (SMILES): CC(C)(C)c1cc[n+](CCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: ZTCZDNVORMRBFV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.53, ALogP 4.34, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: QFKRGBNNBJKKCN-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.56, ALogP 4.73, HBA 0, HBD 0, PSA 7.76, QED 0.53
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: NPSSDMJRCTVRCI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.58, ALogP 5.12, HBA 0, HBD 0, PSA 7.76, QED 0.48
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: LUFRQKFYXQGNBC-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.61, ALogP 5.51, HBA 0, HBD 0, PSA 7.76, QED 0.43
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: KIVVMPNSBMASKO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.64, ALogP 5.9, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: OLSJWENJPDHTBN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.66, ALogP 6.29, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: MKVNGQXATZFRNO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.69, ALogP 6.68, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: HGNIOJCRLLPPBN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.72, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.25
Compound (SMILES): CC(C)(C)c1cc[n+](COC[n+]2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIKey: JNIDMUGLBRVGCP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.47, ALogP 3.49, HBA 1, HBD 0, PSA 16.99, QED 0.79
Compound (SMILES): CC(C)(C)c1cc[n+](CCOCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: RQDKHQMJIDXELX-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.53, ALogP 3.57, HBA 1, HBD 0, PSA 16.99, QED 0.58
Compound (SMILES): CC(C)(C)c1cc[n+](C/C=C/C[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: NHVSXCNSSQGVLK-MIIBGCIDSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 324.51, ALogP 4.11, HBA 0, HBD 0, PSA 7.76, QED 0.59
Compound (SMILES): CC(C)(C)c1cc[n+](C/C=C\C[n+]2ccc(C(C)(C)C)cc2)cc1.[Cl-].[Cl-]
InChIKey: MSZYTWLQYDSRIE-OTMFCZTRSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.51, ALogP 4.11, HBA 0, HBD 0, PSA 7.76, QED 0.59
Compound (SMILES): CC(C)(C)c1cc[n+](Cc2ccccc2C[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: APTDRAWTFZLKDF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.57, ALogP 4.95, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](Cc2cccc(C[n+]3ccc(C(C)(C)C)cc3)c2)cc1.[Br-].[Br-]
InChIKey: RZQUNOYEXIEICJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.57, ALogP 4.95, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](Cc2ccc(C[n+]3ccc(C(C)(C)C)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: QXPAORJSVKLKPJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.57, ALogP 4.95, HBA 0, HBD 0, PSA 7.76, QED 0.57
Compound (SMILES): CC(C)(C)c1cc[n+](/C=C2\C=CC3=CC/C(=C\[n+]4ccc(C(C)(C)C)cc4)C=C3C2)cc1.[Br-].[Br-]
InChIKey: DCEAWDIOMSUCFR-BAXPPBTCSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.63, ALogP 6.46, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnc(O)c(Cl)c1
InChIKey: UDEPTCPFQXBOGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 266.66, ALogP 2.83, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cnc(O)c(Cl)c1
InChIKey: MKMPGKHNIPIEAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cnc(O)c(Cl)c1
InChIKey: BPWPNIKIZZGMGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 327.56, ALogP 3.46, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(O)c(Cl)c2)cc1
InChIKey: YIDXVQYPMCXTOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2cnc(O)c(Cl)c2)cc1
InChIKey: WRGAORQJBHERPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 278.7, ALogP 2.7, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cnc(O)c(Cl)c1
InChIKey: PGAAWBFRYWDGPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.56, ALogP 4, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(O)c(Cl)c1
InChIKey: YKUWFTPGUOAXPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 317.56, ALogP 4, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccnc1O
InChIKey: JCKDFUZFSKZSQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 232.21, ALogP 2.18, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccnc1O
InChIKey: WGBFNTLEPRSHQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(O)nc1
InChIKey: HQLPHPCOVPGBEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 232.21, ALogP 2.18, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(O)nc1
InChIKey: RCNOFDYZWOTAOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(O)nc1
InChIKey: LYMMDLUNGQCQDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 293.12, ALogP 2.8, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)c2ccc(O)nc2)cc1
InChIKey: LYMQJIFMOXVDLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 244.25, ALogP 2.05, HBA 4, HBD 2, PSA 71.45, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: UJCATKQYYWSMJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by microplate reader assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 230.24, ALogP 2.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCc1c(CC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIKey: MARXABCGRLTHJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 370.52, ALogP 4.43, HBA 4, HBD 1, PSA 62.82, QED 0.44
Compound (SMILES): NCCCCCOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1c[nH]c2ccccc12
InChIKey: JIZLTCCSRQRYNK-SZRGUQLDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SSTR4
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 661.89, ALogP 7.3, HBA 6, HBD 2, PSA 81.97, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1)c1coc2ccccc2c1=O
InChIKey: NVUUCSMDDBUOOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1coc2ccccc2c1=O
InChIKey: YBVRKIFSPHOAAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 15 mins by fluorimetric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.16, ALogP 3.65, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: XPWNDBXEISTXEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 15 mins by fluorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): CSc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: FDWLBOANOFWSLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 15 mins by fluorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 311.36, ALogP 3.77, HBA 4, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: ZPHGXJAOXHSRAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCN(Cc2cccc(Nc3nccs3)c2)CC1
InChIKey: RRDMXURVZWDTOU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.39, ALogP 5.15, HBA 5, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
InChIKey: DWOLUZVOAOPIIX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 336.39, ALogP 4.38, HBA 5, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)c3c(-c4ccccc4)[nH]nc3n2)cc1OC
InChIKey: SNKDRTJXUQLEEB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.55, ALogP 6.18, HBA 5, HBD 2, PSA 89.13, QED 0.3
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1F)N1CCN(Cc2cccc(Nc3cc[nH]n3)n2)CC1
InChIKey: KSDLDVWCPWGNDS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.42, ALogP 3.66, HBA 5, HBD 2, PSA 77.15, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Oc4ncccc4-c4c[nH]nc4N)cc3)c3ccccc23)cc1
InChIKey: IARKBTSLUXXRLP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.55, ALogP 6.51, HBA 7, HBD 3, PSA 114.63, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)c1
InChIKey: VPFRYRHJOSKCJN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.96, ALogP 4.03, HBA 5, HBD 3, PSA 100.19, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)C3CCC(C(C)C(=O)NCCC4=CCCCC4)CC3)[nH]c2c1
InChIKey: APKFNJSACZKTLX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 86150 nM (pChEMBL 4.070000171661377)
Descriptors: MW 436.6, ALogP 5.81, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): COc1ccc(OCC(O)Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: PYFCSWYUEDBLJX-BHGWPJFGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 480.48, ALogP 1.02, HBA 11, HBD 4, PSA 155.99, QED 0.2
Compound (SMILES): CCOc1ccc2nc(Nc3nc(O)c4ccccc4n3)nc(C)c2c1
InChIKey: LJULQZCTWLGECQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 16720 nM (pChEMBL 4.78000020980835)
Descriptors: MW 347.38, ALogP 3.73, HBA 7, HBD 2, PSA 93.05, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2N)cc1
InChIKey: JSAOIYNBSQMJDT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.46, ALogP 3.26, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(Nc3ccc(OCC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: JCIOMDWHZWRRID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 98700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 478.51, ALogP 2.6, HBA 9, HBD 3, PSA 132.27, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)Nc2ccc(C)cc2C)cc1
InChIKey: PRWDLQNWKPCVDV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 537.62, ALogP 5.25, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): COc1ccc2sc(SCC(=O)Nc3ncc(Br)s3)nc2c1
InChIKey: TVLYUBGSMNMTKB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.35, ALogP 4.25, HBA 7, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCNCC4)cc3)oc12
InChIKey: LYMFIFLGWWUZLI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.43, ALogP 2.52, HBA 6, HBD 2, PSA 94.19, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5)CC4)cc3)oc12
InChIKey: LYPJZEZHGOOSLK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 451.53, ALogP 4.44, HBA 6, HBD 1, PSA 85.4, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIKey: HTTNDMUKMVJKGH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.56, ALogP 4.44, HBA 7, HBD 1, PSA 94.63, QED 0.43
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)c1
InChIKey: PZEOZJSBNWHPGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.56, ALogP 4.44, HBA 7, HBD 1, PSA 94.63, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)cc1
InChIKey: GDABJDXTCQUQFM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.56, ALogP 4.44, HBA 7, HBD 1, PSA 94.63, QED 0.43
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5Cl)CC4)cc3)oc12
InChIKey: MNAKWBBLJOQEEA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.98, ALogP 5.09, HBA 6, HBD 1, PSA 85.4, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(Cl)c5)CC4)cc3)oc12
InChIKey: WGSWUENERFQGQG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.98, ALogP 5.09, HBA 6, HBD 1, PSA 85.4, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(Cl)cc5)CC4)cc3)oc12
InChIKey: ICUDJWVKBINSLF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.98, ALogP 5.09, HBA 6, HBD 1, PSA 85.4, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccc5C(F)(F)F)CC4)cc3)oc12
InChIKey: KAASCPSPDZGBNA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 519.53, ALogP 5.45, HBA 6, HBD 1, PSA 85.4, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)oc12
InChIKey: TWXKMLUDQFBGTJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.53, ALogP 5.45, HBA 6, HBD 1, PSA 85.4, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: IUDTVCXGFXDRDM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.53, ALogP 5.45, HBA 6, HBD 1, PSA 85.4, QED 0.38
Compound (SMILES): COC(=O)c1cccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)c1
InChIKey: HEOZMKHJOPVBGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 509.57, ALogP 4.22, HBA 8, HBD 1, PSA 111.7, QED 0.38