lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccccc1-c1cc(Cl)c2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: DUKPHDKHHJUGAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 expressed in baculovirus expression system after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 568.1, ALogP 3.85, HBA 8, HBD 2, PSA 125.93, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: WJQMVNBJCNFHHV-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 343.49, ALogP 3.78, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ZSEYAGMKVLDVQC-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 357.52, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: LVYVZXUCWPOALM-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 371.55, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: PBEGXDUDGVNPPT-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 371.55, ALogP 4.56, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: VIOOAFIHOMAEBH-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 419.59, ALogP 5.35, HBA 3, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)o1
InChIKey: HAILSFBFPLHHAY-WUXMJOGZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.33, ALogP 1.96, HBA 5, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: FZOUDNFZZSJJBC-WUXMJOGZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.4, ALogP 2.43, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)cs1
InChIKey: CMOYHYQEGSOTRT-WLRTZDKTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 342.4, ALogP 2.43, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccccc1-c1ccc2c(c1)COC2=O
InChIKey: RRJWPKUUYLLDOL-OVCLIPMQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.37, ALogP 2.37, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cccc(-c2ccc3c(c2)COC3=O)c1
InChIKey: HLUVRKWEBOWDSJ-VIZOYTHASA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.37, ALogP 2.37, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)cc1
InChIKey: WCFSMMJEXRPUPU-VIZOYTHASA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.37, ALogP 2.37, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)nc1
InChIKey: QTTTUOZWNNVDOU-LHHJGKSTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)cn1
InChIKey: MWYPNSDHJVPHFQ-MKMNVTDBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 337.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)[nH]1
InChIKey: DEYDJLWHEKXMEI-AWNIVKPZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 325.35, ALogP 1.7, HBA 4, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cnc(-c2ccc3c(c2)COC3=O)o1
InChIKey: XMYZVUMHEWHMRM-NYYWCZLTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.32, ALogP 1.36, HBA 6, HBD 2, PSA 93.46, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cnc(-c2ccc3c(c2)COC3=O)s1
InChIKey: PAMGVDSSHQHVQV-NYYWCZLTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.39, ALogP 1.83, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1nc(-c2ccc3c(c2)COC3=O)cs1
InChIKey: ZZBDXOOGTRPEGG-ONNFQVAWSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.39, ALogP 1.83, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1csc(-c2ccc3c(c2)COC3=O)n1
InChIKey: NJDBYMLSUTYGNF-NYYWCZLTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 343.39, ALogP 1.83, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)no1
InChIKey: HCRXOKONHSAOAP-LFYBBSHMSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.32, ALogP 1.36, HBA 6, HBD 2, PSA 93.46, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C\c1csnc1-c1ccc2c(c1)COC2=O
InChIKey: RERYUTRIFXKOJT-WCIBSUBMSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 343.39, ALogP 1.83, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)ns1
InChIKey: OIWTXXFRSRJHST-LFYBBSHMSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 343.39, ALogP 1.83, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1csc2ccc(-c3ccc4c(c3)COC4=O)cc12
InChIKey: UKXATRGHJRWBSS-FRKPEAEDSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.46, ALogP 3.58, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1
InChIKey: IMDJEWJYMDXIRU-LZYBPNLTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.46, ALogP 3.58, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2ccc(-c3ccc4c(c3)COC4=O)cc2s1
InChIKey: ZSGVTFNHYNOQCO-LZYBPNLTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 392.46, ALogP 3.58, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)COC4=O)ccc2o1
InChIKey: NJEMBJLUIKUGLA-LZYBPNLTSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.39, ALogP 3.12, HBA 5, HBD 2, PSA 80.57, QED 0.41
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2ccc(-c3ccc4c(c3)COC4=O)cc2[nH]1
InChIKey: FADDJNTXJJSSOR-CAOOACKPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.41, ALogP 2.85, HBA 4, HBD 3, PSA 83.22, QED 0.36
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)COC4=O)ccc2[nH]1
InChIKey: ZFGJRYUHAIYSII-CAOOACKPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.41, ALogP 2.85, HBA 4, HBD 3, PSA 83.22, QED 0.36
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc2ccc(-c3ccc4c(c3)COC4=O)cc2n1
InChIKey: OJPRBJAZRVWDMA-GIJQJNRQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.42, ALogP 2.92, HBA 5, HBD 2, PSA 80.32, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc2cc(-c3ccc4c(c3)COC4=O)ccc2n1
InChIKey: OSQRGLXSBOLHDS-GIJQJNRQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.42, ALogP 2.92, HBA 5, HBD 2, PSA 80.32, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/CCNC(=O)c1ccc2c(c1)COC2=O
InChIKey: RUSXVRIPDMHINE-BIIKFXOESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.35, ALogP 0.37, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): O=C1OCc2cc(-c3cccs3)ccc21
InChIKey: COIZBURRYXTILO-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 216.26, ALogP 3.09, HBA 3, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: XRMBUIKFQMBXOG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.3, ALogP 3.29, HBA 4, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: CMIFYGDVYBWRMQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.27, ALogP 2.9, HBA 4, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: DFPMBEHAYUNPEM-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.3, ALogP 2.71, HBA 4, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COC(=O)Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: MAYMJMGLYAWTCL-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.32, ALogP 2.8, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)s2)N1
InChIKey: CSIJBBBVDFONNS-WUXMJOGZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.33, ALogP 2.27, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: AIDUBGRGVJKHHW-AWNIVKPZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 3.57, HBA 6, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)s2)S1
InChIKey: XUXRJYXQJSEUOO-AWNIVKPZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.39, ALogP 3.41, HBA 6, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1
InChIKey: LYFBDLCSBGNRFM-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.34, ALogP 1.83, HBA 6, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: PMHNLEVTQIKNGD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.41, ALogP 2, HBA 6, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): CN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N(C)C1=O
InChIKey: LSWWNGMRAACSGJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.4, ALogP 2.52, HBA 6, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: ZQGFYLIYUNWDCR-NTUHNPAUSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 339.38, ALogP 2.42, HBA 5, HBD 2, PSA 82.49, QED 0.65
Compound (SMILES): O=C1OCc2cc(-c3ccc(-c4cnco4)s3)ccc21
InChIKey: ZZLZQMTZPMJUAW-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 283.31, ALogP 3.74, HBA 5, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): O=C1C/C(=C/c2ccc(-c3ccc4c(c3)COC4=O)s2)C(=O)N1
InChIKey: ZLXGPZCIOWJNNG-POHAHGRESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.35, ALogP 2.52, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): O=C1OCc2cc(-c3ccc(/C=C4/CCN(Cc5ccccc5)C4=O)s3)ccc21
InChIKey: QGHCFFJQOWWHKM-AQTBWJFISA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.49, ALogP 4.9, HBA 4, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): COc1ccc(CN2CC/C(=C/c3ccc(-c4ccc5c(c4)COC5=O)s3)C2=O)cc1
InChIKey: VUGMTXLOCMZGTO-AQTBWJFISA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.51, ALogP 4.91, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): O=C1NCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: QRBSMMIDEZETBB-FLIBITNWSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 311.36, ALogP 2.99, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C1NCCC/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIKey: ZUGVJPQAKLIXKW-XFXZXTDPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of Jurkat cells assessed as [51Cr] release preincubated with perforin for 30 mins followed by incubation with [51Cr]-labeled Jurkat cells by gamma counting
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.39, ALogP 3.38, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Nc1nc2c(ncn2CC(O)COCP(=O)(O)O)c(=O)[nH]1
InChIKey: OGWFSFLFEFQHOH-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric analysis in absence of PPi
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.21, ALogP -1.79, HBA 8, HBD 5, PSA 176.58, QED 0.38
Compound (SMILES): Nc1nc2c(ncn2CC(COCP(=O)(O)O)OCC(=O)O)c(=O)[nH]1
InChIKey: YRDQHYTYGMNROH-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometric analysis in absence of PPi
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.25, ALogP -1.68, HBA 9, HBD 5, PSA 202.88, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCC2)cc1
InChIKey: DPTNZCSNVMOOAE-INIZCTEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.59, ALogP 4.19, HBA 5, HBD 2, PSA 93.09, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1
InChIKey: BFODPUUHEITNCL-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.62, ALogP 4.58, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCCC2)cc1
InChIKey: FIMCKHZCISLYMQ-SFHVURJKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 460.64, ALogP 4.97, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: PRLQJMZZLUVWAX-LWKPJOBUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.61, ALogP 3.67, HBA 6, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
InChIKey: DXBACYJYMPQCGY-DAFXYXGESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 464.63, ALogP 4.06, HBA 6, HBD 2, PSA 102.32, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1
InChIKey: CMBDQWHWALXRNJ-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.68, ALogP 4.53, HBA 6, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCS(=O)(=O)CC2)cc1
InChIKey: ZCWSQONNVIUDNV-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.68, ALogP 3.21, HBA 7, HBD 2, PSA 127.23, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(CC(F)(F)F)CC2)cc1
InChIKey: ASROBFZJWMKUSD-SFHVURJKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 543.66, ALogP 4.66, HBA 6, HBD 2, PSA 96.33, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOCC2)cc1
InChIKey: UPEHDFOHENZPGX-KRWDZBQOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 462.62, ALogP 3.82, HBA 6, HBD 2, PSA 102.32, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOC2)cc1
InChIKey: WAWWEYNGBNBIMY-BHWOMJMDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.59, ALogP 3.43, HBA 6, HBD 2, PSA 102.32, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NDFKHRWYNVKHBS-SLFFLAALSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.67, ALogP 4.6, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: RFWSNJBXMGANOQ-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.65, ALogP 4.39, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJLLCFOEVGFGGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.3, ALogP 3.38, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIKey: GWAMSPSBBZHZRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.33, ALogP 3.39, HBA 5, HBD 0, PSA 74.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIKey: FSSQIHUVFUXSIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 364.4, ALogP 4.85, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: CSRPJQSEAQGGNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 378.43, ALogP 4.91, HBA 5, HBD 0, PSA 74.37, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIKey: WVFUTQGXQMYXGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.48, ALogP 5.44, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C
InChIKey: YISCUJVWOCQXGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.46, ALogP 5.1, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIKey: MVNIYTMIQYQCPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.41, ALogP 4.55, HBA 6, HBD 0, PSA 91.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIKey: HGLOBLYGOSCYIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.47, ALogP 4.09, HBA 7, HBD 0, PSA 108.51, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: LXWRILRNBOXLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.4, ALogP 4.52, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: QCONXDTVGZBBCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.37, ALogP 4.43, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: GGFDZIYIMIQGQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.3, QED 0.56
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: PWYQJOKDOYINBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 0, PSA 65.14, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: CVDJDRAWVYKTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 306.37, ALogP 4.73, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIKey: IMCAVVBMLNWDHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.4, ALogP 4.61, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: JUXWNWZQJCZNMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.41, ALogP 4.48, HBA 4, HBD 0, PSA 55.02, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIKey: QHWMJSSCJIDRQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 412.41, ALogP 5.5, HBA 4, HBD 0, PSA 55.02, QED 0.53
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIKey: ADPDINVHVCYFSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 311.39, ALogP 4.56, HBA 3, HBD 0, PSA 52.51, QED 0.71
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIKey: JPZKWDFVGUHCCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.38, ALogP 3.96, HBA 4, HBD 0, PSA 65.4, QED 0.73
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIKey: DPXPYXUNICXZGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.82, ALogP 4.61, HBA 4, HBD 0, PSA 65.4, QED 0.65
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIKey: RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.4, ALogP 3.45, HBA 5, HBD 1, PSA 85.63, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIKey: IZCIDCXQRIZGGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.85, ALogP 4.1, HBA 5, HBD 1, PSA 85.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: HXNGLJMNMVEDSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: PGVYHCQLTIGGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1NC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: MOAVTGJGMQFEFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.97, ALogP 5.33, HBA 5, HBD 2, PSA 82.53, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(C)C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: KHDXEJNMPPSORP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 469.99, ALogP 5.21, HBA 5, HBD 1, PSA 73.74, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CNC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OALFXKQGIJFXHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.98, ALogP 5.23, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: POVWNJCKOJFNDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.97, ALogP 5.66, HBA 5, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: HMXSROGXEBOZQQ-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.98, ALogP 6.4, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OFOQPLMAAIZWAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441, ALogP 6.32, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccccc2C(=O)O)C1
InChIKey: USTJEDXZRMOSLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccc(C(=O)O)cc2)C1
InChIKey: BGLKZWJZFRTBQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VXKRGWIWCCWRLT-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)oc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: RKSVANZSSOLNAQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.9, ALogP 4.4, HBA 5, HBD 2, PSA 95.67, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: XIPHUDHACZTKJC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.52, ALogP 4.22, HBA 5, HBD 2, PSA 82.53, QED 0.64
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VFGXTLOCUDGTSB-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OXKKXYLAWRXVOF-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VRJLEUASZGZMMZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.51, ALogP 4.35, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: IJPAKYRAIQFUJK-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.55, ALogP 4.52, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: DQMRQCMKXUDKJF-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.55, ALogP 4.22, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OMPGMGYGJYWYHN-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.52, ALogP 4.12, HBA 7, HBD 2, PSA 125.67, QED 0.41