lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)csc3c2)n1
InChIKey: YJJAVNJAKKVPJI-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: In vitro inhibition of human alpha5-beta1 integrin binding in ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)coc3c2)n1
InChIKey: XXGGOJFTDMPZAG-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: In vitro inhibition of human alpha5-beta1 integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): CCCc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: OJVFFZLXISLIFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 425.54, ALogP 5.47, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnccn5)nn23)C2CCC4CC2)cc1
InChIKey: PCRRXYJDKILUID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): COc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YJZXOHGTXJWCGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YZRXMMCBUVDBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): Cc1cccc(CCCOc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: HWWJCYIYBBEGDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.54, ALogP 5.26, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): CN1CCCCC1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ATSQUXDTANOYQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 4.41, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: WRZBXBIKXIYAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): OCCCCOc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: MAZZBGKHYOJFSH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.45, ALogP 3.7, HBA 6, HBD 1, PSA 72.54, QED 0.68
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: SNVZCVVNVLIROS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 386.46, ALogP 3.86, HBA 7, HBD 0, PSA 70.13, QED 0.53
Compound (SMILES): COCCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: QGOAGGOYLMIFPI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.53, ALogP 4.55, HBA 8, HBD 0, PSA 83.66, QED 0.36
Compound (SMILES): Cc1ccc(C)c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: FLTOAJWVMNMXMX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: GWZLKOYBOFFDEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 398.47, ALogP 4.22, HBA 7, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): Fc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: SEUKIVWIQMZCJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): CCO[n+]1ccccc1Oc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: WAHPCLQLMAMVBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.49, ALogP 4.07, HBA 6, HBD 0, PSA 65.42, QED 0.46
Compound (SMILES): CN1CCCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)C1
InChIKey: UPXSOIKTRIGNGR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 403.53, ALogP 4.27, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): OCc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: UVGSGGRQOUHBMK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1
InChIKey: HOXKKBLQXUBSEI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Cc1c[nH]c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAKVPALBELHKFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 386.46, ALogP 4.16, HBA 6, HBD 1, PSA 80.99, QED 0.57
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OCC5CC5)nn23)C2CCC4CC2)cc1
InChIKey: SJAGJFDQMIAULO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.55, ALogP 5.31, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c(C)c1
InChIKey: YWVNAIWRDXBOOS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: QCQSTOYKSWTFNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.89, ALogP 4.57, HBA 7, HBD 0, PSA 78.09, QED 0.48
Compound (SMILES): c1ccc(COc2nn3c(-c4cccnc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: OGZWYHFVQMYPED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(COc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: YVIVUMAFAKNWHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): O=C1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)N1
InChIKey: RKSUNQHPGFRQHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 389.46, ALogP 3.2, HBA 6, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): c1ccc(COc2nn3c(-c4ccco4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: JXOQKLKYTBKPPQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.42, ALogP 4.11, HBA 7, HBD 0, PSA 78.34, QED 0.54
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccncc5)nn23)C2CCC4CC2)cc1
InChIKey: VJXWQJKLMZXRCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OC5CCC5)nn23)C2CCC4CC2)cc1
InChIKey: MVRQEXCODUMJFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.55, ALogP 5.45, HBA 7, HBD 0, PSA 74.43, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: KUZLDKPQBCXMLJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): c1ccc(COc2nn3c(-c4ccncc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QLJXPWQJEPOAOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(CNc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: XFDZWDLPGVQUIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 4.55, HBA 6, HBD 1, PSA 68, QED 0.56
Compound (SMILES): CN(C)C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: IPXNFQNXWOFDQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.45, ALogP 3.01, HBA 6, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): Cc1csc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)n1
InChIKey: CMQFHJOZZOTDIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.5, ALogP 4.29, HBA 8, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: YKKWBLSUYZOORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2cccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FVLVVJPWTSTRCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.58, ALogP 6.1, HBA 7, HBD 0, PSA 74.43, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: FDVMNGFCCNFSLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2nn3c(-c4ccsc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QAXDJUNLAJMPAE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: LHPXSAXOPUBKSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.45, ALogP 4.19, HBA 6, HBD 1, PSA 85.07, QED 0.56
Compound (SMILES): O=C(COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1)N1CCCC1
InChIKey: LDPMPCNDVKFVIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.49, ALogP 3.55, HBA 6, HBD 0, PSA 72.62, QED 0.67
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: CBAXLHGEEASOPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.42, ALogP 3.73, HBA 6, HBD 0, PSA 65.2, QED 0.72
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: RAKFHCHZUYRJKQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccnn5)nn23)C2CCC4CC2)cc1
InChIKey: PZIQTZQOFYKORR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCn5cccn5)nn23)C2CCC4CC2)cc1
InChIKey: VYRDWGGXTHOMJX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.43, ALogP 3.78, HBA 7, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): Oc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: OQGDCKIEROUABZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.45, ALogP 4.23, HBA 7, HBD 1, PSA 85.43, QED 0.55
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: SBWJTKFIQNCGTE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 5.13, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CN(C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1)c1ccccc1
InChIKey: ZRZOZCBSSVQEGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.52, ALogP 4.59, HBA 6, HBD 0, PSA 72.62, QED 0.45
Compound (SMILES): Cc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1
InChIKey: JDBPBOLDVHXIDJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(Oc5cccnc5)nn23)C2CCC4CC2)cc1
InChIKey: ZTIASORFYBCQED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 4.73, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: NTYGGXISAIGDQA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 466.46, ALogP 6.02, HBA 6, HBD 0, PSA 61.54, QED 0.36
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: WWDXVOFHKJTAKM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccn5)nn23)C2CCC4CC2)cc1
InChIKey: GZPJZUILYCOUHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(COc2nn3c(N4CCOCC4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: BBCTXYKYQHGQLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 2.69, HBA 8, HBD 0, PSA 77.67, QED 0.68
Compound (SMILES): Cc1cc(C)n(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: JOHKRJNYKDHTID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.49, ALogP 4.4, HBA 7, HBD 0, PSA 70.13, QED 0.51
Compound (SMILES): COc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: HJNOESUOZGNLKO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): N#Cc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: GSJSXDQXHDAYLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: WORTYRSSHFTZAB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: LTIQJQOJEAIYPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.48, ALogP 4.56, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccc6c(c5)OCO6)nn23)C2CCC4CC2)cc1
InChIKey: QOWPSDYKJZUIJJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.48, ALogP 4.85, HBA 7, HBD 0, PSA 70.77, QED 0.46
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccncn5)nn23)C2CCC4CC2)cc1
InChIKey: DXPCEAZKJSYFJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: HRJQUDZTLASEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccnc5)nn23)C2CCC4CC2)cc1
InChIKey: ANKFABXSPKCYOQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncc[nH]5)nn23)C2CCC4CC2)cc1
InChIKey: IPEQYLWHCRAOTC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 372.43, ALogP 3.85, HBA 6, HBD 1, PSA 80.99, QED 0.59
Compound (SMILES): CCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: LSVOXYMZIGSSNB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.51, ALogP 4.92, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: CECZFVBWWSNUII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): OCCCOc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: JIVGBDBCGKVLCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.42, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.71
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nc[nH]n5)nn23)C2CCC4CC2)cc1
InChIKey: CMUJABAHLCISIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.42, ALogP 3.24, HBA 7, HBD 1, PSA 93.88, QED 0.59
Compound (SMILES): Cc1conc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KJMYFGDZNNIFLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.44, ALogP 4.42, HBA 7, HBD 0, PSA 78.34, QED 0.52
Compound (SMILES): Cc1scnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: HRVCUISAJOBFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAFFVUHUTAMYCX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): Cn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZACQJMKEQBFUDN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.45, ALogP 3.25, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nccs5)nn23)C2CCC4CC2)cc1
InChIKey: OPBKSBGSKKJQAR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nc6ccccc6s5)nn23)C2CCC4CC2)cc1
InChIKey: GZMAYKNZWRXMFO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.54, ALogP 5.73, HBA 7, HBD 0, PSA 65.2, QED 0.36
Compound (SMILES): OCc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: SZDYQTCZTLGXBX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1C
InChIKey: MFZNONRIQYSLMZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5nccc6ccccc56)nn23)C2CCC4CC2)cc1
InChIKey: SSJXJXJUHUAOQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.52, ALogP 5.67, HBA 6, HBD 0, PSA 65.2, QED 0.37
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: DKSWXNFPYZCJFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 387.45, ALogP 3.25, HBA 8, HBD 0, PSA 83.02, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccco5)nn23)C2CCC4CC2)cc1
InChIKey: DDBNDNXQPMWNBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 372.43, ALogP 4.72, HBA 6, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cscn5)nn23)C2CCC4CC2)cc1
InChIKey: NDFKYGUTDGWIHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1cc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)sn1
InChIKey: GFJMSLRUMDAFSY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): N#Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KSYVJHGNJMYDIQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.47, ALogP 4.39, HBA 7, HBD 0, PSA 88.99, QED 0.5
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: SGVYZSLDFHARFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.52, ALogP 5.67, HBA 6, HBD 0, PSA 65.2, QED 0.37
Compound (SMILES): CN(C)Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: LIIRYFLHPZDMEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.56, ALogP 5.19, HBA 6, HBD 0, PSA 55.55, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccs5)nn23)C2CCC4CC2)cc1
InChIKey: JOGCXMKFTHLHLR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCCn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: BALGGUJCACDSLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): COC(=O)c1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: AZIRFKLEFANUIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.49, ALogP 4.31, HBA 8, HBD 0, PSA 91.5, QED 0.43
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnc6ccccc6n5)nn23)C2CCC4CC2)cc1
InChIKey: AKDSPRXIQQMVKS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.5, ALogP 5.07, HBA 7, HBD 0, PSA 78.09, QED 0.39
Compound (SMILES): Cc1csc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZQWZTGULGCIKLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: SBEYFGRWTIYTGH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CSOc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: QFNLKRRCJPMHMC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.56, ALogP 5.78, HBA 7, HBD 0, PSA 61.54, QED 0.35
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccsc5)nn23)C2CCC4CC2)cc1
InChIKey: UHMKDOILYUOVOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.5, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CCn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: RZOFEWOHNOOHND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 400.49, ALogP 4.34, HBA 7, HBD 0, PSA 70.13, QED 0.5
Compound (SMILES): Cc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1
InChIKey: SHHPYNVQBLHDPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.43, ALogP 3.82, HBA 8, HBD 0, PSA 91.23, QED 0.52
Compound (SMILES): CCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ZQLPLWRQUVVKJZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 415.5, ALogP 4.13, HBA 8, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): c1ccc(Cn2ccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FTBGMXWQYKNAKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.56, ALogP 5.37, HBA 7, HBD 0, PSA 70.13, QED 0.34
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)s1
InChIKey: DLHLOWZPQSHARU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.51, ALogP 4.89, HBA 7, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cn1nnnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: KZSDRHSSHPIBAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.44, ALogP 2.65, HBA 9, HBD 0, PSA 95.91, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1
InChIKey: KEOJBLYDMOASAY-VOTSOKGWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: Ki >= 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: In vitro inhibition of human alphaV-beta5 integrin binding in ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: In vitro inhibition of human alphaV-beta5 integrin binding in ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)csc3c2)n1
InChIKey: YJJAVNJAKKVPJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)coc3c2)n1
InChIKey: XXGGOJFTDMPZAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 2, PSA 84.59, QED 0.65