lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Cn1ccnc1
InChIKey: QQVXKFHWFITTNU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cccc(Cn2ccnc2)c1
InChIKey: QAHKQESOBNRNSZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Cn2ccnc2)c1
InChIKey: UGFGJGUPNOPTLK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 186.26, ALogP 2.55, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1cc(C)c(Cn2ccnc2)c(C)c1
InChIKey: UWBLHMYGSPCMLF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 200.28, ALogP 2.86, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): Cc1c(C)c(C)c(Cn2ccnc2)c(C)c1C
InChIKey: JMPKHUBEEDGVQY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 228.34, ALogP 3.47, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): c1ccc(-c2ccccc2Cn2ccnc2)cc1
InChIKey: ZBWBWWQVTSNSIO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): c1ccc(-c2cccc(Cn3ccnc3)c2)cc1
InChIKey: FMBIBQYJJRROCK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)cc(-c3ccccc3)c2)cc1
InChIKey: FIWGVWWEORUFCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.4, ALogP 5.27, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1cc(C)cc(Cn2cnc3ccccc32)c1
InChIKey: AFKUIPSWALHKKA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1c(C)c(C)c(Cn2cnc3ccccc32)c(C)c1C
InChIKey: VEOLVSURHXTYPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.4, ALogP 4.63, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1ccc(-c2ccccc2Cn2cnc3ccccc32)cc1
InChIKey: CXGLPUCPXNEKGU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): c1ccc(-c2cccc(Cn3cnc4ccccc43)c2)cc1
InChIKey: FNHWPMXULJEGMF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): c1ccc(-c2ccc(Cn3cnc4ccccc43)cc2)cc1
InChIKey: ZRNYHRMKNBDBTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): c1ccc(-c2cc(Cn3cnc4ccccc43)cc(-c3ccccc3)c2)cc1
InChIKey: XVCDSCFEQRCGGZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 6.42, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): c1cn(CC23CC4CC(CC(C4)C2)C3)cn1
InChIKey: ONUXQVADXWYYEX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 216.33, ALogP 3.1, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): c1ccc2c(c1)ncn2CC12CC3CC(CC(C3)C1)C2
InChIKey: VCTVBZGWZQGMHG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 266.39, ALogP 4.25, HBA 2, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): c1ccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1
InChIKey: NPZDCTUDQYGYQD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.4, ALogP 4.72, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): c1ccc(C(Cn2ccnc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: XJIOQTLPOYOEEQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.43, ALogP 4.92, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): c1ccc(C(CCn2ccnc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: NBQMJFGUCMTAAH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.45, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc3ccccc32)cc1
InChIKey: KCENPJPWSWRZLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 5.88, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): c1ccc(C(Cn2cnc3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIKey: SJYWCGYSZSBFSE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 6.07, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): c1ccc(C(CCn2cnc3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIKey: YPKHUCFDKLABLE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 6.46, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)o2)cc1
InChIKey: DVJZZOQICDSXPO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 224.26, ALogP 3.19, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
InChIKey: PFSLZFCTNKWJFW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 240.33, ALogP 3.66, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by TR-FRET based LanthaScreen assay
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by TR-FRET based LanthaScreen assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: NBOJHRYUGLRASX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6GMR7
Assay: Inhibition of FAAH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.77, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: LPTGBERPUYIOJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng testosterone substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.45, ALogP 6, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: SCXPFFTVFSPORD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng testosterone substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.48, ALogP 6.31, HBA 4, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(Nc1cnccn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: MSVRZOTYGPKRHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng testosterone substrate
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng testosterone substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HCZQIIVHWYFIPW-LMLFDSFASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP -1.06, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: KRNOSIJCJVCXKU-WRWGMCAJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: MBQCNYZEYQQTEE-YVECIDJPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP -0.28, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: VGSQNAQYXKTCLP-XJFOESAGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of maltase in mouse intestinal input by glucose release assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: HCZQIIVHWYFIPW-UKKRHICBSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.31, ALogP -1.06, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: KRNOSIJCJVCXKU-NNYUYHANSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: MBQCNYZEYQQTEE-WUHRBBMRSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 261.36, ALogP -0.28, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc21
InChIKey: GWXXIJFQFMDFSW-CLCOLTQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.42, ALogP 2.85, HBA 6, HBD 2, PSA 72.44, QED 0.49
Compound (SMILES): CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(F)cc21
InChIKey: BZRIUHMYGKEDFM-CLCOLTQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 476.97, ALogP 2.34, HBA 6, HBD 2, PSA 72.44, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BBCBSEUIVGAVFB-NMWGTECJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 458.98, ALogP 2.33, HBA 6, HBD 3, PSA 83.44, QED 0.48
Compound (SMILES): CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(C)cc21
InChIKey: QHKSLDLRRKWNQZ-GFMRDNFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 473, ALogP 2.5, HBA 6, HBD 2, PSA 72.44, QED 0.51
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): Cn1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: VPNBNXNQPSWMMV-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 1.86, HBA 9, HBD 2, PSA 90.53, QED 0.52
Compound (SMILES): Cn1ncc2cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)ccc21
InChIKey: KVCFBSPPQNDXTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.47, ALogP 2.28, HBA 8, HBD 2, PSA 89.3, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnn3ccc(COC[C@@H]4CNCCO4)c23)c1
InChIKey: NRLAWORQYLUKAL-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.42, ALogP 1.96, HBA 7, HBD 2, PSA 72.71, QED 0.65
Compound (SMILES): C#Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
InChIKey: RKUHGVDFHLNNLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.44, ALogP 2.38, HBA 6, HBD 2, PSA 71.48, QED 0.71
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccccc4)c23)CC1
InChIKey: JPKXJWBKGYESKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.42, ALogP 2.4, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): CC(C)Nc1ncnn2ccc(CN3CCC(N)CC3)c12
InChIKey: FCECKWFNCCJSMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.4, ALogP 1.47, HBA 6, HBD 2, PSA 71.48, QED 0.89
Compound (SMILES): Cc1ccccc1Nc1ncnn2ccc(CN3CCC(N)CC3)c12
InChIKey: VVORMAVELBPTAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 336.44, ALogP 2.7, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
InChIKey: LXGQRZKYRSBDJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.44, ALogP 2.7, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): Cc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1
InChIKey: DNUXMLXSNBBBRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.44, ALogP 2.7, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4cccc(F)c4)c23)CC1
InChIKey: HWTNQKRGLLXUKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.41, ALogP 2.54, HBA 6, HBD 2, PSA 71.48, QED 0.76
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4cccc(Cl)c4)c23)CC1
InChIKey: YSXGNIUKUJNNPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.86, ALogP 3.05, HBA 6, HBD 2, PSA 71.48, QED 0.75
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4cccc(Br)c4)c23)CC1
InChIKey: DJURWFMQIHTKEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.31, ALogP 3.16, HBA 6, HBD 2, PSA 71.48, QED 0.7
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4cc(Cl)cc(Cl)c4)c23)CC1
InChIKey: RJCCTILJUFFGCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.31, ALogP 3.7, HBA 6, HBD 2, PSA 71.48, QED 0.71
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIKey: CGRLNCABNBKKKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.85, ALogP 3.19, HBA 6, HBD 2, PSA 71.48, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1Cl
InChIKey: MDJCMNYFTLUIDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.89, ALogP 3.06, HBA 7, HBD 2, PSA 80.71, QED 0.7
Compound (SMILES): Cc1cc2[nH]c(-c3ccccc3)cc(=O)n2n1
InChIKey: FZLIHGWFGWQVFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 2, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): C=CCOc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: JBSMSTGKQFHUBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCC(C)C)ccc12
InChIKey: VRVCIYIVKIFEPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.33, ALogP 4.06, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): COCCOc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: HSBQAAURJDHACO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein kinase assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.31, ALogP 3.05, HBA 3, HBD 1, PSA 47.14, QED 0.73
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12
InChIKey: DTZUQYMIOUZBFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.3, ALogP 4.75, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCC3CCCCC3)ccc12
InChIKey: XPNBZXYLKBNCSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected Bacillus thuringiensis israelensis cells after 1 hr by two-step bioluminescent assay
Measurement: Ki = 221.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 294.4, ALogP 4.98, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCCc3ccccc3)ccc12
InChIKey: HVODEZHVACXTKZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.38, ALogP 4.65, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCc3cccnc3)ccc12
InChIKey: DBVRCFMRLBRLQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A kinase using RBER-CHKtide substrate by radiometric protein kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 4, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): c1ccc(Oc2ccccc2OC2CNC2)cc1
InChIKey: MKIMQSUJTXVNED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 241.29, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CNC1
InChIKey: WWTGDTLFSFRIFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 259.28, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CNC1
InChIKey: VBNJXEPLSRKHGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 4860 nM (pChEMBL 5.313000202178955)
Descriptors: MW 277.27, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CNC1
InChIKey: HJCOGULOEUQZGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.73, ALogP 3.62, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: CUHDMEXRHJPGHR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.72, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: QHOAGSGZOCDBGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 291.3, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: JVFNBOUZKYZEJE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6410 nM (pChEMBL 5.192999839782715)
Descriptors: MW 295.26, ALogP 3.25, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(Oc2c(Cl)cccc2Cl)c1OC1CNC1
InChIKey: VWOHPBLHZAONKH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 5940 nM (pChEMBL 5.22599983215332)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: VHKIHYNCEPOAKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6410 nM (pChEMBL 5.192999839782715)
Descriptors: MW 307.75, ALogP 3.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2cccc(Cl)c2Cl)c1OC1CNC1
InChIKey: WYYIFGYFQYWQOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNCC1
InChIKey: YZDRSNBYBMAHDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.33, ALogP 3.75, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNCC1
InChIKey: XFIFFAHPFWAWSS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: LGPYPLZSWZJHBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 339.77, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: YIGLINOPTZCHQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 319.35, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCCNC1
InChIKey: YYTDEVINWTYBOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 5590 nM (pChEMBL 5.252999782562256)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNC1
InChIKey: VWOHRXMXNABMIC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6220 nM (pChEMBL 5.205999851226807)
Descriptors: MW 273.31, ALogP 3.36, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNC1
InChIKey: FWSGCKKLRWEEEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 3880 nM (pChEMBL 5.410999774932861)
Descriptors: MW 291.3, ALogP 3.5, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CCNC1
InChIKey: UNWRSVCWVWOSPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 307.75, ALogP 4.01, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: KUTIVIKNDVNVAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 305.32, ALogP 3.81, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: PDVOMSJUMYNNBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-JTQLQIEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 5870 nM (pChEMBL 5.230999946594238)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-SNVBAGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 5870 nM (pChEMBL 5.230999946594238)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CCNC1
InChIKey: NYOUEYCHUPCVGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 4620 nM (pChEMBL 5.335000038146973)
Descriptors: MW 308.74, ALogP 3.41, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CNC1
InChIKey: KCIORJWXNLIEPL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay
Measurement: Ki > 4260 nM (pChEMBL 5.370999813079834)
Descriptors: MW 294.71, ALogP 3.02, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): CC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: TXUYISCBMIUUDE-AXMZGBSTSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 161.2, ALogP -1.55, HBA 4, HBD 4, PSA 72.72, QED 0.4
Compound (SMILES): CCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: OPIRYPQUASLBFO-XAMCCFCMSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat small intestine isomaltase after 30 mins
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 175.23, ALogP -1.16, HBA 4, HBD 4, PSA 72.72, QED 0.44
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GFIRMZBACUHOCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: ZKEKFKBDHNVGCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.4, ALogP 3.02, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1)N1CCCC1
InChIKey: GIVZDASVXCBGBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C(N1CCCC1)C(F)(F)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: FYXKSKQPCGSNKY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.39, ALogP 4.48, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIKey: PMXYSSZJPIWCHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.38, ALogP 4.01, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CCCCN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: KYGYKTIJFNMXMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.43, ALogP 4.64, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: WNTMDVWCVCRJBT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.3, ALogP 3.97, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: SGSAAAWPHVGDBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.36, ALogP 3.17, HBA 4, HBD 0, PSA 51.96, QED 0.84
Compound (SMILES): CN(C)C(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: FSJKHTVMNMNMEP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.37, ALogP 3.4, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)N1CCCC1
InChIKey: PGXLUSOTMSRODM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Allosteric modulation of human recombinant GluA2 receptor flip isoform expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium influx by Fluo-4/FLIPR method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.41, ALogP 3.93, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)NC1CCCC1
InChIKey: JUCJQZNUMLLICR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.44, ALogP 4.37, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: WJAMRMUKYHIQHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.44, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): O=C(N1CCCC1)C1(c2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)CC1
InChIKey: RYUIVLRQMHWMSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.45, ALogP 4.42, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F)N1CCCC1
InChIKey: LDPUPYCJAUQZJN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.4, ALogP 4.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: PDJIWKMJOGMRFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.38, ALogP 3.89, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): CCC(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: VAZGASXHWZKPIU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 351.37, ALogP 3.8, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F
InChIKey: FMFRNCRYWTXTOL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.37, ALogP 4.03, HBA 3, HBD 0, PSA 38.13, QED 0.75
Compound (SMILES): CC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GLEVYNXKNNNUSS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 322.33, ALogP 3.9, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIKey: URIDIEFPWLZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): O=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIKey: KSRDECNQNMUKOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.34, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIKey: UHTWSBHKNUALPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIKey: GWGLGISJEZMMGU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CN1CCc2c(C(F)(F)F)nn(-c3ccc(CN4CCCC4=O)cc3)c2C1
InChIKey: ZIPGXLPLMWBESM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): Nc1ncc(-c2ccccc2)[nH]1
InChIKey: NODFMZCEEBQXME-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: PXDVLHAAERULJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 363.8, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: JPYQFPGTGGLOMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Clc1cccc(Nc2nc3ccccc3c3cnccc23)c1
InChIKey: WLTKVXUNZNPNRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 305.77, ALogP 5.18, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(Nc3cccc(Cl)c3)c3ccncc3c2c1
InChIKey: LASSUIXPGNSPGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: AMEIMZMBRNKSJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): COC(=O)N1CCc2c(nc(C)n2[C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(C)=O)c2cccc(F)c2)C1
InChIKey: RQXFDQXROYNMQI-KEZOAJOQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 497.62, ALogP 3.89, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(C)=O)C3)C2)c1cccc(F)c1
InChIKey: DVTXANDPYZUJRD-LIONHTAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 481.62, ALogP 3.67, HBA 5, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): Cc1nc(C(C)C)n([C@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)n1
InChIKey: PTUIAFZYMVYAII-QUMGSSFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in HeLa-P4 cells co-expressing CD4 assessed as inhibition of infusion to HIV gp120 expressed in CHO-tat10 cells after 20 hrs by cell-cell fusion assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47