lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-PEYYIBSZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-XFJVYGCCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-WPGHFRTFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-PJODQICGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-SGIREYDYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): N[C@@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DJSGYFEHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(C1)CS(=O)(=O)C2
InChIKey: CLKSCVWTPNTSNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.99, ALogP 3.67, HBA 8, HBD 1, PSA 93.65, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(O)C1
InChIKey: ALHCPRCDPYVWCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.88, ALogP 3.62, HBA 7, HBD 2, PSA 79.74, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1
InChIKey: PCOJXJDERCUUJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.91, ALogP 4.27, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC2(COC2)C1
InChIKey: YXQNVWQALXLRKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.95, ALogP 4.67, HBA 7, HBD 1, PSA 68.74, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1
InChIKey: BRHYQUCKSLQDHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.89, ALogP 3.89, HBA 7, HBD 1, PSA 68.74, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CCO2)C1
InChIKey: FXIDWCQHUGMYAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.89, ALogP 4.03, HBA 7, HBD 1, PSA 68.74, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CSC2)C1
InChIKey: YBCQFRVZDQPKRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.96, ALogP 4.6, HBA 7, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(C1)CS(=O)(=O)C2
InChIKey: DHKTWHZTJSHHPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.96, ALogP 3.28, HBA 8, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(O)C1
InChIKey: ODSNORFBXNJCKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.86, ALogP 3.23, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(OC)C1
InChIKey: LOYIMXGRFMZOFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.88, ALogP 3.88, HBA 7, HBD 1, PSA 68.74, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1
InChIKey: RBNCDKJSVBUSHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 458.92, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(CCO2)C1
InChIKey: FGIYTHLMQBFNBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.92, ALogP 4.42, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(CSC2)C1
InChIKey: NSFLGLQMAVHDHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) after 24 hrs by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 474.99, ALogP 4.99, HBA 7, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(Cl)cn1
InChIKey: MCCVKQDZALWIQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 719000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 170.6, ALogP 1.69, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Brc1cncc(-c2nnn[nH]2)c1
InChIKey: XJGDASCALCDOQH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 226.04, ALogP 1.02, HBA 4, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RDFLLVCQYHQOBU-ZOTFFYTFSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin amidolytic activity using D-Phe-Pip-Arg-pNA as substrate preincubated for 10 mins followed by substrate addition measured every 12 secs for 10 mins by spectrophotometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 611.53, ALogP -2.14, HBA 15, HBD 11, PSA 270.75, QED 0.1
Compound (SMILES): CCCCC(=O)Nc1ccc(C)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: RINFMAFDHJWULG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in rabbit aorta membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 714.29, ALogP 7.3, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): c1ccc2c(N3CCOCC3)ncnc2c1
InChIKey: VULHWRUOHMJDCG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 290000 nM (pChEMBL 3.5399999618530273)
Descriptors: MW 215.26, ALogP 1.47, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c1C(=O)CCC2
InChIKey: ZMEOOHFAIWNZLT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 460000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 193.2, ALogP 1.54, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): CC(=O)Nc1sccc1C(N)=O
InChIKey: GQTVFFSGTYGONS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 233000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 184.22, ALogP 0.81, HBA 3, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccoc1
InChIKey: OZBVDTJZXWOGPB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 773000 nM (pChEMBL 3.109999895095825)
Descriptors: MW 231.25, ALogP 2.93, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cc1cc(=O)n2nc(C)c(C#N)c2[nH]1
InChIKey: FNQCGUGHRWRHIJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 887000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 188.19, ALogP 0.51, HBA 4, HBD 1, PSA 73.95, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
InChIKey: INQBVHWEOAKYED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 4.83, HBA 8, HBD 3, PSA 128.57, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(C)c3)cc2)cc1
InChIKey: HEQHRPBZBOEOFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3ccnc3)cc2)cc1
InChIKey: UFUDJJBHRBMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 2, PSA 76.77, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnc3)cc2)cc1
InChIKey: QWBIFVYQZVMANV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 2, PSA 89.66, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1
InChIKey: LCGWKKYPAXXXPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 5.21, HBA 7, HBD 3, PSA 89.66, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)cc1
InChIKey: FJBJLLWDMQHEBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.4, ALogP 6.61, HBA 5, HBD 2, PSA 76.77, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cncc3C)cc2)cc1
InChIKey: JSUVAYVYZLLXNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3csnn3)cc2)cc1
InChIKey: IRSCZNCGMYWXAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.64, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3nnnc3C)cc2)cc1
InChIKey: LLLIYKLRWQOPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 4.41, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cnco3)cc2)cc1
InChIKey: FSWRFMXJBKPOTE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 5.78, HBA 5, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: QGUGSIVNZPWVQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 2, PSA 102.55, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1
InChIKey: HDCHOQUOIZCTAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 4.92, HBA 6, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1
InChIKey: JMQOIKOCLOMDPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N)nc3)cc2)cc1
InChIKey: LRUCJVKBTVPLFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 5.77, HBA 5, HBD 3, PSA 97.86, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccncc3)cc2)cc1
InChIKey: FDJZQQFTZNUNEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): COc1cc(OC)nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)n1
InChIKey: KUBYYBWHXPIUIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 5.6, HBA 7, HBD 2, PSA 103.19, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)cn1
InChIKey: SXSHRCRPTWSWQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 6.19, HBA 5, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(OCc4ccccc4)nc3)cc2)cc1
InChIKey: OCMTUPKQSOGIPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.76, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)n2cnnn2)cc1
InChIKey: OKMFBBITYXHUCR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in rabbit aorta membranes
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 626.62, ALogP 4.04, HBA 11, HBD 1, PSA 146.66, QED 0.24
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(-c3ccccc3)c2)CC1
InChIKey: YEHLNHQNMVJBOX-VMPREFPWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.82, ALogP 1.85, HBA 6, HBD 7, PSA 192.45, QED 0.08
Compound (SMILES): CCN(CC)CCNc1cccc2c1C(=O)c1c(NCCCCCO)cccc1C2=O
InChIKey: CJZYQLDBZVFPLM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.79, HBA 6, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): C[N+](C)(C)CCOc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O
InChIKey: JPTVXMVUBZXIEM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.39, ALogP 3.29, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): Cc1cc[n+](CCC(=O)Nc2ccc3nc4ccc(NC(=O)CC[n+]5ccc(C)cc5)cc4cc3c2)cc1
InChIKey: GXABKJAVKCXMHV-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.62, ALogP 4.64, HBA 3, HBD 2, PSA 78.85, QED 0.24
Compound (SMILES): c1cc2nc3ccc4cc3cc2cc1CNCCNCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCNCCNC4
InChIKey: WBJCYMHAFYFQCR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 612.83, ALogP 4.34, HBA 8, HBD 6, PSA 97.96, QED 0.14
Compound (SMILES): Cc1cc(N(C)C)c2cc(NC(=O)c3cccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)n3)ccc2[n+]1C
InChIKey: LZRNMPNPYZIQAE-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 506.61, ALogP 3.92, HBA 4, HBD 2, PSA 82.09, QED 0.35
Compound (SMILES): c1cc2nc3c4ccc5cc6cc(ccc6nc53)CNCCNCCNCc3ccc5nc6c(ccc7cc8cc(ccc8nc76)CNCCNCCNCc1cc2c4)cc5c3
InChIKey: VAUSMGHXWKWHEM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 815.04, ALogP 7.74, HBA 10, HBD 6, PSA 123.74, QED 0.07
Compound (SMILES): CN(C)CCCNCc1ccc2nc3ccc4cc5cc(CNCCCN(C)C)ccc5nc4c3cc2c1
InChIKey: NHTBLWMLKNYBKI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.71, ALogP 5.17, HBA 6, HBD 2, PSA 56.32, QED 0.14
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OC)c(Cl)cc3CCN1C2
InChIKey: MTAWQOIMTSBLBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.83, ALogP 4.01, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc(O)c(Cl)cc3CCN1C2
InChIKey: CJOFMPAUHPDCBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 301.77, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN1C2
InChIKey: URBGRKGOMMSWMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 477.6, ALogP 6.51, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(O)c(O)cc3CCN1C2
InChIKey: QENRDSSNVLVQMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 297.35, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: JSCUCCUETPUNRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.37, ALogP 3.08, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OC)c(OC)cc3CCN1C2
InChIKey: HQWHBNSOZIKJSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cccc(OC)c3CN1CC2
InChIKey: BIWCHVGMGDYNNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc(O)c(O)cc3CCN1C2
InChIKey: RIEBJAWIEINKIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Oc1cc2c(cc1O)C1Cc3cccc(O)c3CN1CC2
InChIKey: SJCUJBCYBXGZOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: BJEUYJVVERSDAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Oc1cccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VNNDXBUBKOYLIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from dopamine D2 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): O=C1NC(=O)C(=CNNC(=O)Nc2ccccc2)C(=O)N1
InChIKey: UTJBDGMRUXNEFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 38510 nM (pChEMBL 4.409999847412109)
Descriptors: MW 289.25, ALogP -0.44, HBA 5, HBD 5, PSA 128.43, QED 0.29
Compound (SMILES): O=C(NNC=C1C(=O)NC(=S)NC1=O)Nc1ccccc1
InChIKey: HIUCNIMSNNACIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 305.32, ALogP -0.27, HBA 5, HBD 5, PSA 111.36, QED 0.23
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccccc1
InChIKey: WLNANLBGOPNLGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 57110 nM (pChEMBL 4.239999771118164)
Descriptors: MW 321.39, ALogP -0.11, HBA 5, HBD 5, PSA 94.29, QED 0.23
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccc(F)cc1
InChIKey: QAZQHVMRLODQDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 57810 nM (pChEMBL 4.239999771118164)
Descriptors: MW 339.38, ALogP 0.03, HBA 5, HBD 5, PSA 94.29, QED 0.23
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccc(Cl)cc1
InChIKey: BRQCAVCIYXIBFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 75410 nM (pChEMBL 4.119999885559082)
Descriptors: MW 355.83, ALogP 0.55, HBA 5, HBD 5, PSA 94.29, QED 0.23
Compound (SMILES): Cc1cccc(Cl)c1NC(=S)NNC=C1C(=O)NC(=O)NC1=O
InChIKey: JDXMZCIREIBEQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.79, ALogP 0.69, HBA 5, HBD 5, PSA 111.36, QED 0.24
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccc(Br)cc1
InChIKey: AQNHWMHKEPXQCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 68410 nM (pChEMBL 4.170000076293945)
Descriptors: MW 400.28, ALogP 0.65, HBA 5, HBD 5, PSA 94.29, QED 0.22
Compound (SMILES): O=C1NC(=O)C(=CNNC(=S)Nc2cccc(C(F)(F)F)c2)C(=O)N1
InChIKey: ZKAWKZGZCNSSGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetyl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 40780 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.32, ALogP 0.75, HBA 5, HBD 5, PSA 111.36, QED 0.23
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIKey: NOURKCSQRDBPPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.38, ALogP 0.91, HBA 5, HBD 5, PSA 94.29, QED 0.23
Compound (SMILES): COc1ccc(NC(=S)NNC=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: BCGOEEMRGGOWDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 56810 nM (pChEMBL 4.25)
Descriptors: MW 351.41, ALogP -0.1, HBA 6, HBD 5, PSA 103.52, QED 0.22
Compound (SMILES): CC(=O)NC=C1C(=O)NC(=O)NC1=O
InChIKey: IHFPTLWMIKIYEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetyl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 90910 nM (pChEMBL 4.039999961853027)
Descriptors: MW 197.15, ALogP -1.63, HBA 4, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): NC(=S)NNC=C1C(=O)NC(=O)NC1=O
InChIKey: ADJGUAQVRDIQLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyryl thiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 56510 nM (pChEMBL 4.25)
Descriptors: MW 229.22, ALogP -2.43, HBA 5, HBD 5, PSA 125.35, QED 0.15
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F
InChIKey: FMXINHXJJBNTPF-IUQRHOJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki = 3864 nM (pChEMBL 5.409999847412109)
Descriptors: MW 629.76, ALogP 1.16, HBA 7, HBD 5, PSA 165.3, QED 0.18
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F
InChIKey: FWYDQVXTMOYUOM-IEGYNWRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 615.73, ALogP 0.82, HBA 7, HBD 6, PSA 174.09, QED 0.16
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F
InChIKey: QQQMZBQLIQMUEY-IUQRHOJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 629.76, ALogP 1.16, HBA 7, HBD 5, PSA 165.3, QED 0.18
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: FXXNJMVPYIDPGV-NYTZCTPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 539.63, ALogP -0.45, HBA 7, HBD 5, PSA 165.3, QED 0.24
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NCCO.O=C(O)C(F)(F)F
InChIKey: DSNBFOPNHGRKNZ-WYDLTDSDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting
Measurement: Ki = 6401 nM (pChEMBL 5.190000057220459)
Descriptors: MW 643.79, ALogP 1.5, HBA 7, HBD 4, PSA 156.51, QED 0.21
Compound (SMILES): Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HFIBXPRICKKJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor by competitive binding assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 509.62, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide and [gamma-33P]ATP as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(I)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: COMKIAKFPLNXEK-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 755.6, ALogP 5.66, HBA 10, HBD 2, PSA 135.77, QED 0.12
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(F)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JOQWVMCVMXGTEL-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 647.7, ALogP 5.19, HBA 10, HBD 2, PSA 135.77, QED 0.18
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JYLKCYCSAPATAU-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 664.15, ALogP 5.7, HBA 10, HBD 2, PSA 135.77, QED 0.16
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Br)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: NZCOORCBEAYOEU-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 708.6, ALogP 5.81, HBA 10, HBD 2, PSA 135.77, QED 0.16
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(F)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ACXDGKMEJQEPQL-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 648.68, ALogP 5.31, HBA 10, HBD 2, PSA 129.98, QED 0.23
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JQJZNCUOABLNTK-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 665.14, ALogP 5.83, HBA 10, HBD 2, PSA 129.98, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Br)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: CKOAXTRPVVJVKO-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Partial antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 709.59, ALogP 5.94, HBA 10, HBD 2, PSA 129.98, QED 0.2
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DTWRWAXRRYWFLI-IHCAOMGNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 629.71, ALogP 5.05, HBA 10, HBD 2, PSA 135.77, QED 0.19
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: FTPRWOQWHYHBOA-HEMDJKHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of Ca2+ uptake
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 707.8, ALogP 4.84, HBA 11, HBD 2, PSA 155.92, QED 0.21
Compound (SMILES): Cn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIKey: STULCHJMRAKESI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [1,2-3H]-cortisone reduction to [1,2,6,7-3H]-cortisol after 10 mins in presence of NADPH
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.45, ALogP 2.08, HBA 5, HBD 0, PSA 58.44, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1
InChIKey: MJAWTINWYQSAHV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [1,2-3H]-cortisone reduction to [1,2,6,7-3H]-cortisol after 10 mins in presence of NADPH
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.48, ALogP 2.39, HBA 5, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): Cn1c(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21
InChIKey: ZXXAQIIUZYAKBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [1,2-3H]-cortisone reduction to [1,2,6,7-3H]-cortisol after 10 mins in presence of NADPH
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 412.56, ALogP 3.38, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1
InChIKey: RCWKVZFGAPBUPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [1,2-3H]-cortisone reduction to [1,2,6,7-3H]-cortisol after 10 mins in presence of NADPH
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.48, ALogP 2.09, HBA 6, HBD 0, PSA 67.67, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1OC
InChIKey: BWPXEDDYHHMKDQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [1,2-3H]-cortisone reduction to [1,2,6,7-3H]-cortisol after 10 mins in presence of NADPH
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 416.5, ALogP 2.1, HBA 7, HBD 0, PSA 76.9, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1[N+](=O)[O-]
InChIKey: WRPQRARHHFKWEG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [1,2-3H]-cortisone reduction to [1,2,6,7-3H]-cortisol after 10 mins in presence of NADPH
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 431.47, ALogP 2, HBA 8, HBD 0, PSA 110.81, QED 0.45
Compound (SMILES): [2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)C)c1
InChIKey: WHGCVYRLVFZOSN-RDBSICQGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 546.63, ALogP 3.93, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](N[C@H](C)c3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: JZTFFTMPOGLVCG-CBZQJITBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.68, ALogP 4.66, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PZJIORSTWTVMPM-UZRFBLNJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 578.64, ALogP 4.24, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)CO)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ZAUGVKYIEPVOOO-CGBBJANDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 576.65, ALogP 3.07, HBA 7, HBD 4, PSA 120.03, QED 0.18
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OFDBSOZDYKJEFG-CAALGAHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 562.63, ALogP 3.03, HBA 7, HBD 4, PSA 120.03, QED 0.2
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: VDLAKWBRPSVZBP-XPLIUGCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 562.63, ALogP 3.59, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OOOLZCKPVRMIHJ-QKDGCWAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 588.54, ALogP 3.7, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: HRIOTEGBWIQIPA-ZZSUWZICSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 564.65, ALogP 3.05, HBA 8, HBD 3, PSA 117.62, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: BNFJJDOJXXRZDV-NAOLWSJMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.63, ALogP 3.38, HBA 8, HBD 3, PSA 125.83, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccn3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PMIMNVFAGLMWQP-NNWAQCLVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 561.64, ALogP 3.5, HBA 7, HBD 3, PSA 112.69, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: SVZBUJIOBQPGEC-UDLQCLCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 584.6, ALogP 5.02, HBA 5, HBD 3, PSA 90.57, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: SVZBUJIOBQPGEC-DAMLKHMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.6, ALogP 5.02, HBA 5, HBD 3, PSA 90.57, QED 0.24
Compound (SMILES): COc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YDLJWZHCJHGQOV-MMIABTCFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.6, ALogP 3.15, HBA 5, HBD 3, PSA 90.57, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: JJZNHUUZTYYRMQ-KYJTYKTMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.6, ALogP 4.09, HBA 5, HBD 3, PSA 90.57, QED 0.29
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: FIUDDEQHPBHZBI-XPLIUGCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: KVJZSBQIJYQMHT-STZPNVHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.63, ALogP 3.45, HBA 6, HBD 4, PSA 110.8, QED 0.23
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: KNBBTCRFFYVMIG-CTLVIRCOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 2.85, HBA 5, HBD 4, PSA 101.57, QED 0.33
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S+]([O-])C[C@H](N)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: VLHAYZZEMIYRND-PVRJFLCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.42, ALogP 0.97, HBA 6, HBD 3, PSA 113.79, QED 0.36