lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)C)c2n1
InChIKey: DUAFIYPXHSCOJA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 37.59 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: BLLWYDPLTKUBGO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 422.57, ALogP 4.72, HBA 5, HBD 0, PSA 59.73, QED 0.47
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: ABQDUXNFZMTZAH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.63, ALogP 5.5, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: UPDUXOXJKBYVOI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 478.68, ALogP 6.28, HBA 5, HBD 0, PSA 59.73, QED 0.26
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12
InChIKey: QHQIQGXYMZENRU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 18.57 nM (pChEMBL 7.730000019073486)
Descriptors: MW 506.74, ALogP 7.06, HBA 5, HBD 0, PSA 59.73, QED 0.2
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)C(C)(C)C)c2n1
InChIKey: BKTJEOUEFGEBLZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 94.79 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.55, ALogP 4.33, HBA 5, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)C(C)(C)C)c2n1
InChIKey: MORCSZYMZXOXQI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 59.12 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.57, ALogP 4.72, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C(C)C)C(C)C)c2n1
InChIKey: XGYVAMKZONWDDO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 20.03 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.57, ALogP 4.72, HBA 5, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC(C)C)CC(C)C)c2n1
InChIKey: PGSKMVYHZRENQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 13.25 nM (pChEMBL 7.880000114440918)
Descriptors: MW 450.63, ALogP 5.21, HBA 5, HBD 0, PSA 59.73, QED 0.43
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C(C)CC)C(C)CC)c2n1
InChIKey: UXCORGGVCPQTJF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.63, ALogP 5.5, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)c3ccccc3)c2n1
InChIKey: AZMUKLMRLLUNFN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.54, ALogP 4.74, HBA 5, HBD 0, PSA 59.73, QED 0.43
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)c3ccccc3)c2n1
InChIKey: FXXXIMZIANBQLJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 442.56, ALogP 5.13, HBA 5, HBD 0, PSA 59.73, QED 0.38
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(Cc3ccccc3)Cc3ccccc3)c2n1
InChIKey: YFAHDHFVMDIKQX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 397.29 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.66, ALogP 6.3, HBA 5, HBD 0, PSA 59.73, QED 0.22
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N3CCC3)c2n1
InChIKey: VKMCUJOFJWFRGS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 87.75 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.48, ALogP 3.3, HBA 5, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N3CCCC3)c2n1
InChIKey: ADEKSUYPDWVKGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.5, ALogP 3.69, HBA 5, HBD 0, PSA 59.73, QED 0.64
Compound (SMILES): CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N3CCCCC3)c2n1
InChIKey: RJJCQFIKDHPNRC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO in rat C6 cell lysate after 2 hrs by liquid scintillation counting
Measurement: Ki = 49.22 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.53, ALogP 4.08, HBA 5, HBD 0, PSA 59.73, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccnc(-c3ccncc3)n2)cc1
InChIKey: UWRCVJJZFORQHS-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.35, ALogP 3.46, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(Nc2ccnc(-c3ccncc3)n2)c1
InChIKey: LEBPQOLKHNPEGD-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.46, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): O=C(NCCF)c1ccc(Nc2ccnc(-c3ccncc3)n2)cc1
InChIKey: KNAZTVHHVIRCNZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 2.98, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): CC(=O)c1ccc(Nc2ccnc(-c3ccncc3)n2)cc1
InChIKey: RJUWJRIRMAHDKQ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.33, ALogP 3.48, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3ccncc3)n2)cc1F
InChIKey: VUTKUSOFURCRDB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 284.27, ALogP 3.56, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccncc3)n2)cc1
InChIKey: RNISDQFCCHVMDJ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 334.38, ALogP 3.77, HBA 6, HBD 1, PSA 77, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)NCCF)cc2)nc(-c2ccncc2)n1
InChIKey: LMMCJPHXVHBJNM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.39, ALogP 3.29, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)nc(-c3ccncc3)n2)cc1
InChIKey: RJPIXRWKUDKWCZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.35, ALogP 3.79, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CC(=O)c1cccc(Nc2cc(C)nc(-c3ccncc3)n2)c1
InChIKey: ZVFWAWDAJFSPPB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 3.79, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)NCCF)c(F)c2)nc(-c2ccncc2)n1
InChIKey: UVXXRSZRJMHBTL-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.38, ALogP 3.43, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): CC(=O)c1cc(Nc2cc(C)nc(-c3ccncc3)n2)ccc1F
InChIKey: HGSXIQXDSKAXLW-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.34, ALogP 3.93, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1
InChIKey: FLJAMSNBOGRBJC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.35, ALogP 3.46, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(Nc2ccnc(-c3cccnc3)n2)c1
InChIKey: JDPOHZPUDYWJQB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 320.35, ALogP 3.46, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): CCOC(=O)c1ccccc1Nc1ccnc(-c2cccnc2)n1
InChIKey: YNGOTJDHEJUJMX-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.46, HBA 6, HBD 1, PSA 77, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)c(F)c1
InChIKey: GMXHDZHTSKMQTC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.34, ALogP 3.6, HBA 6, HBD 1, PSA 77, QED 0.72
Compound (SMILES): CC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1
InChIKey: QPSQEJDWSLFNDF-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 290.33, ALogP 3.48, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): CC(=O)c1cccc(Nc2ccnc(-c3cccnc3)n2)c1
InChIKey: AIAAKHXDLXSTGM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 290.33, ALogP 3.48, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): O=C(NCCF)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1
InChIKey: KIQJCWJNPDOUEQ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.36, ALogP 2.98, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C(NCCF)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F
InChIKey: DXQNVTPCKNLEJB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 355.35, ALogP 3.12, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): O=C(NCCF)c1ccc(Nc2ccnc(-c3cccnc3)n2)c(F)c1
InChIKey: IYIFMGBAFCBPTM-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 355.35, ALogP 3.12, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): O=C(NCCF)c1cc(Nc2ccnc(-c3cccnc3)n2)ccc1F
InChIKey: OASAZGAUEWGAOQ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 355.35, ALogP 3.12, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F
InChIKey: MQHPUMVKAGJKCC-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.27, ALogP 3.56, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(-c3cccnc3)n2)cc1
InChIKey: AGGDYERONRQCPJ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of CAI-biotin peptide binding to GST-tagged HIV1 capsid C-terminal domain by alphascreen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 334.38, ALogP 3.77, HBA 6, HBD 1, PSA 77, QED 0.72
Compound (SMILES): Nc1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: PELQZHZYRKUEPL-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 275.31, ALogP 3.44, HBA 4, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: AGEXPMNIPQBGOW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.37, ALogP 3.93, HBA 4, HBD 1, PSA 40.77, QED 0.61
Compound (SMILES): Nc1ccc(-c2nc3cc(F)ccc3n3cccc23)cc1
InChIKey: LIDCYMASVFNFNC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 277.3, ALogP 3.88, HBA 3, HBD 1, PSA 43.32, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(F)ccc3n3cccc23)cc1
InChIKey: PKPPHRMTUZJAGX-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.36, ALogP 4.36, HBA 3, HBD 0, PSA 20.54, QED 0.55
Compound (SMILES): Nc1ccc(-c2nc3cc(F)c(F)cc3n3cccc23)cc1
InChIKey: HRXNUKWKUZJZJG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 4.01, HBA 3, HBD 1, PSA 43.32, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(F)c(F)cc3n3cccc23)cc1
InChIKey: IHDWUIQNOQGMKF-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 4.5, HBA 3, HBD 0, PSA 20.54, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(-c1cccnc1)c1cccn12
InChIKey: YOTHGRKRTYTRSN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)nc(-c1cccnc1)c1cccn12
InChIKey: ADKDYYZWEJOUDT-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 261.28, ALogP 3.26, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): CCCOc1ccc2c(c1)nc(-c1ccc(N)cc1)c1cccn12
InChIKey: RPOVCOJZGZZWBS-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 317.39, ALogP 4.53, HBA 4, HBD 1, PSA 52.55, QED 0.56
Compound (SMILES): Nc1ccc(-c2nc3cc(OCCF)ccc3n3cccc23)cc1
InChIKey: BFTNTJNLVYKTOZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.36, ALogP 4.09, HBA 4, HBD 1, PSA 52.55, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(OC(C)(C)C(N)=O)ccc3n3cccc23)cc1
InChIKey: OZOGFUYFWCVJNW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 3.86, HBA 5, HBD 1, PSA 72.86, QED 0.56
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccn2)cs1
InChIKey: OXXRMKKAGJYBBX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 283.36, ALogP 3.68, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1nc(-c2ccccn2)cs1
InChIKey: JFJUPFXFDINWRD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.38, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1ccn(-c2ccccn2)n1
InChIKey: PNHHRWFIFSETRC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.33, ALogP 2.91, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): CN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1
InChIKey: CRPQUNBPUQJQJE-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.43, ALogP 3.88, HBA 6, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-NSHDSACASA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-LLVKDONJSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cn1ccc(CN(c2ccc3[nH]ncc3c2)c2nc(-c3ccccn3)cs2)n1
InChIKey: DDEMFZYBCBJLRK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 387.47, ALogP 4.15, HBA 7, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1
InChIKey: YCRPNLDDGLKLJG-JTQLQIEISA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 340.38, ALogP 3.46, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1
InChIKey: FFVHXLLNNNHUKW-AWEZNQCLSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.53, ALogP 4.03, HBA 6, HBD 2, PSA 83.8, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIKey: NLLJBKWGHPARPW-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIKey: NLLJBKWGHPARPW-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): CCOCCN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1
InChIKey: RSDXBKWFUNFRRY-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-8 and human EAAT3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 AM dye based fluorescence imaging plate reader method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.51, ALogP 4.28, HBA 7, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C[C@H](O)CC(C)C
InChIKey: PFGAVEWICNHWDW-OJQJCOIDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human HaCaT cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: ZMDIGTZBNFTKRP-UKINTSNHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Jurkat cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 30.64 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: ZMDIGTZBNFTKRP-MWPQPVTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Jurkat cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): C=C1C(=O)OC2(C(=O)Nc3ccccc32)C1c1ccccc1
InChIKey: DDPSEHRZKNMGSY-UHFFFAOYSA-N
Target: Putative citrate synthase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPD3
Assay: Inhibition of Mycobacterium tuberculosis CitA expressed in Escherichia coli cell by UV spectrophotometric based analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.31, ALogP 2.73, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C=C1CC2(OC1=O)C(=O)Nc1ccc(I)cc12
InChIKey: LRSPFPGAYHPQNP-UHFFFAOYSA-N
Target: Putative citrate synthase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPD3
Assay: Inhibition of Mycobacterium tuberculosis CitA expressed in Escherichia coli cell by UV spectrophotometric based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.1, ALogP 1.94, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FZTJERAWWYKCDB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIKey: FBFCEASGGVTKEY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.91, ALogP 3.57, HBA 8, HBD 1, PSA 93.24, QED 0.53
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BLGAPWCYLDPMFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)n2)CC1
InChIKey: APLSHXFBXOJEDP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JVFLXTNKVBOVBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: ONDLPAJKNFWPJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1c(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cnn1C1CCNCC1
InChIKey: UMHKPLNSKRNIJU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: PAJUGXUVYBQAGG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DGKDQGNOYZSJDK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c(C)n2)CC1
InChIKey: HIMUEIQDEDWCOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: MKEZXJZAKPJGKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: YAZNPWINUJRGSE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.92, ALogP 3.93, HBA 8, HBD 2, PSA 84.96, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: HXLBSRYLXTTYQD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): CCOc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DLKLSEQEOIJHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.96, ALogP 3.97, HBA 9, HBD 1, PSA 102.47, QED 0.45
Compound (SMILES): CCc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: GVBSYPNRBBBGNI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): CCc1c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cnn1C1CCN(C(C)=O)CC1
InChIKey: BPFRWNTWHHVPFL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): Cc1nn(C2CCN(CCO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WBXJUFGWKGSYIT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.98, ALogP 3.63, HBA 9, HBD 2, PSA 96.4, QED 0.45
Compound (SMILES): CNC(=O)CN1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: CPBLOMTVTOMHRT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(CC(=O)N(C)C)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FDWQWRCUIAECJN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.03, ALogP 3.73, HBA 9, HBD 1, PSA 96.48, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(C(=O)CO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WNDWJPYYIUKFOF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.96, ALogP 3.16, HBA 9, HBD 2, PSA 113.47, QED 0.45
Compound (SMILES): COCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: AHOSVWQBRHCKAW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.99, ALogP 3.81, HBA 9, HBD 1, PSA 102.47, QED 0.43
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: ILEKZDZXDKJKKW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.98, ALogP 3.12, HBA 9, HBD 2, PSA 119.26, QED 0.45
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-AWEZNQCLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-CQSZACIVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): CNCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: URRXEWDNSQBJIA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42