lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GLOGZGJBCQXGGG-MDAZJAFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 731.9, ALogP -0.35, HBA 9, HBD 10, PSA 282.16, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SCMSMSCMAVVGFP-MDAZJAFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 731.9, ALogP -0.35, HBA 9, HBD 10, PSA 282.16, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VTCAOHKKCYBXDB-MDAZJAFHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 790.97, ALogP -1.59, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YSPYREJETFBZLO-LQDRYOBXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 724.91, ALogP -2.03, HBA 9, HBD 12, PSA 323.83, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: MUUUGJBYOYXOHN-MTSFBONFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 774.93, ALogP -2.13, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UAYFECMCWKVDNR-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 819.02, ALogP -0.5, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-AJVZFGDWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ZTNSCCARSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-PXMJGTHQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-BWQOJGERSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-UWZPOXMBSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-DXIOIEOVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VKGJDQSMFSHQMF-ASPXTORKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)C[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BKKFZHJRFBLHOM-ASPXTORKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GMIGKQSZUHXGIW-ASPXTORKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: SFVVNSFJBCCOAB-VGPFALITSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)CC(C)C
InChIKey: KEAGZFOZMACVHZ-ASPXTORKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N(CC(=O)O)CC(C)C
InChIKey: UBZRJUSJVNLDJV-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 760.98, ALogP 0.58, HBA 10, HBD 8, PSA 263.51, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(OC)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LGNBWJGWZXGACQ-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 845.06, ALogP -0.46, HBA 10, HBD 11, PSA 324.27, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DZORUALHNFLLAP-KZECFEFESA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 815.03, ALogP -0.47, HBA 9, HBD 11, PSA 315.04, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccccn1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GIULXLCPBNSDKB-RUNCYGCVSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 816.02, ALogP -1.07, HBA 10, HBD 11, PSA 327.93, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HNTMSUWIPLVWMX-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 803.02, ALogP 0.11, HBA 10, HBD 10, PSA 299.39, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DKDNXCFLZGKEDL-KECVWQCXSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 803.02, ALogP 0.11, HBA 10, HBD 10, PSA 299.39, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN(CCc1ccc(O)cc1)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PEVVEVBJTIOKHZ-KQVJOYMNSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 775, ALogP 0.97, HBA 10, HBD 8, PSA 263.51, QED 0.06
Compound (SMILES): C=C(N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CCCNC(=N)N
InChIKey: ZWPTXHCDOJTENR-GHJCEEMFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 862.13, ALogP 3.03, HBA 8, HBD 11, PSA 280.74, QED 0.04
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(C=CS(=O)(=O)O3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: KWNABQFHRWDPTL-XDSPWSPCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 588.87
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1
InChIKey: RYKKOMQBLXQKGK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 339.42, ALogP 3.29, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2cc(O)ccc2C1
InChIKey: UQUVGFXRCJRBSJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.28, ALogP 0.71, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CC(=O)N1CCc2ccccc2C1
InChIKey: JBPPSLURCSFQDH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 175.23, ALogP 1.59, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIKey: XZXDYUZQONETNG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 227000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 259.23, ALogP 2.14, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1)C(F)(F)Cl
InChIKey: VVQNPNZVNMASMF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.65, ALogP 2.11, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1)C(Cl)(Cl)Cl
InChIKey: DNWIVWZZEIIVMJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 294.56, ALogP 2.65, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCc2ccc(O)cc2C1
InChIKey: OPXIBUXFOQDYCZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 339.42, ALogP 3.29, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(O)ccc2C1
InChIKey: IESQEMZXJJFKPB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.36, ALogP 2.14, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1
InChIKey: IVHHZZKGSYGTKZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.31, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: BFCMVAIAYRXAMW-WCSRMQSCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 57420 nM (pChEMBL 4.239999771118164)
Descriptors: MW 423.28, ALogP 4.33, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(F)c(F)c1
InChIKey: HZIIRXYRFKZXAC-CHHVJCJISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 34080 nM (pChEMBL 4.46999979019165)
Descriptors: MW 390.37, ALogP 3.31, HBA 5, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cccc(Cl)c1
InChIKey: UENKSVGEBXJETK-NVNXTCNLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 388.83, ALogP 3.68, HBA 5, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1cccc2ccccc12
InChIKey: YVGYTVZZUKMAKU-UNOMPAQXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.45, ALogP 4.18, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1Cc2nc3cc(Cl)ccn3c2C1)C(=O)O
InChIKey: CPYCKLJBTHKVRT-LIUKBUMOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.92, ALogP 2.39, HBA 5, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccccc32)C1)C(=O)O
InChIKey: OGCHVEMYHSXDJE-MMACOIQUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 426.5, ALogP 1.94, HBA 5, HBD 2, PSA 104.53, QED 0.65
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(F)ccc32)C1)C(=O)O
InChIKey: SHSGVWNTSAKSFC-DYHNYNMBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.49, ALogP 2.08, HBA 5, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccc(F)cc32)C1)C(=O)O
InChIKey: HTBWAVKWLNLFGD-DYHNYNMBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.49, ALogP 2.08, HBA 5, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(C#N)ccc32)C1)C(=O)O
InChIKey: HVPBZXDEMBWXRX-ZFGLAFRWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.51, ALogP 1.81, HBA 6, HBD 2, PSA 128.32, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)nc1n2CCN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)C1
InChIKey: LSRFXDADRHAGGZ-QPJICYPMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 440.53, ALogP 2.25, HBA 5, HBD 2, PSA 104.53, QED 0.63
Compound (SMILES): COc1ccc2c(c1)nc1n2CCN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)C1
InChIKey: WNPVOXQIWJVANA-ZFGLAFRWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 456.52, ALogP 1.95, HBA 6, HBD 2, PSA 113.76, QED 0.59
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: HKMCNRZPOCVMKL-DYHNYNMBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.49, ALogP 1.92, HBA 5, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nn3cc(F)ccc23)C1)C(=O)O
InChIKey: KIMAXDZENSBFAC-DYHNYNMBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.49, ALogP 1.92, HBA 5, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c([nH]c3cc(F)ccc23)C1)C(=O)O
InChIKey: VFXFWORULVVRDM-YIKPVDIZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.5, ALogP 2.76, HBA 3, HBD 3, PSA 102.5, QED 0.56
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(F)ccc32)C1)C(=O)O
InChIKey: COXUXHHGASUMFC-KHIBUBOWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.52, ALogP 2.26, HBA 5, HBD 2, PSA 104.53, QED 0.61
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-KHIBUBOWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence plate reader
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nn3cc(F)ccc23)C1)C(=O)O
InChIKey: LVVFVQDWLWATBO-KHIBUBOWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@]2(C)c2ccccc2)CCN1c1ccc(C#N)s1
InChIKey: HOFOGNHCTQAGAM-AHWCRGGASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.61, ALogP 2.4, HBA 6, HBD 2, PSA 113.74, QED 0.66
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@]2(C)c2ccccc2)CCN1c1cc(C(F)F)on1
InChIKey: IMBIYJRGLQMLSC-VMHCRYLRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.53, ALogP 2.39, HBA 6, HBD 2, PSA 115.98, QED 0.62
Compound (SMILES): CNCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: BXTXTPNJWMQMEG-OALUTQOASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 400.53, ALogP 0.51, HBA 5, HBD 5, PSA 124.93, QED 0.31
Compound (SMILES): CN(C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: INIYKHLTCFVPKO-PMACEKPBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 0.86, HBA 5, HBD 4, PSA 116.14, QED 0.36
Compound (SMILES): CCN(C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: CKEQDVRUHBABNQ-SFTDATJTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 428.58, ALogP 1.25, HBA 5, HBD 4, PSA 116.14, QED 0.34
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCN1CCCC1
InChIKey: IZDWVFLREQYHFQ-VXKWHMMOSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 440.59, ALogP 1.39, HBA 5, HBD 4, PSA 116.14, QED 0.35
Compound (SMILES): O=C(NCCCCCN1CCCC1)c1cncc(Br)c1
InChIKey: ADAKUGHCCHXTFQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 340.27, ALogP 2.84, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=S(=O)(NCCCCCN1CCCC1)c1cccc(Br)c1
InChIKey: WMBWWAPPXXIWAB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.33, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): CC1CCCN1CCCCCNS(=O)(=O)c1cccc(Br)c1
InChIKey: QWFHKPZFMSWJED-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 389.36, ALogP 3.38, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): O=S(=O)(NCCCCCN1CC[C@H](F)C1)c1cccc(Br)c1
InChIKey: AWLIDFLGIPHLLW-AWEZNQCLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to human L3MBTL1 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 393.32, ALogP 2.94, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
InChIKey: XYVJPFPWTAOHKQ-PLRJNAJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 3.6, HBA 5, HBD 3, PSA 103.68, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O
InChIKey: ZTGXBIBUKIFSTB-ITYLOYPMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 416.91, ALogP 4.26, HBA 5, HBD 3, PSA 103.68, QED 0.18
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cncc3cc(Cl)ccc23)c1)=N\O
InChIKey: JFORUQWAWZTROS-WMMMYUQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 5.41, HBA 5, HBD 3, PSA 103.68, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)=N/O
InChIKey: DAOHGZFWCYNEBO-MTDXEUNCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)=N/O
InChIKey: QGYRKQBYSYAVRP-MTDXEUNCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(N)c2)on1)=N/O
InChIKey: FSEZOODGTYSANN-HZHRSRAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(N)cc2)on1)=N/O
InChIKey: UKPDWSRLNUJBIK-HZHRSRAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)=N\O
InChIKey: LOHKKXFIKAPRQV-JQYFRXSBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 540.66, ALogP 4.97, HBA 7, HBD 3, PSA 129.56, QED 0.14
Compound (SMILES): CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O
InChIKey: HOFGLVFPEGFCCX-YLDWGVLHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 440.54, ALogP 3.32, HBA 6, HBD 4, PSA 112.05, QED 0.17
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=N\O
InChIKey: OVHRAKAWLQRSHS-IWFGRPCPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 3, PSA 94.03, QED 0.12
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(C(F)(F)F)cc1
InChIKey: VBSZPDCWOVZGJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 332.28, ALogP 3.8, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(=O)[nH]ccc23)cc1
InChIKey: ILBWWQBNKIIFFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(F)cc1
InChIKey: PLTVBTNQRIJHCX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 282.27, ALogP 2.92, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(Cl)cc1
InChIKey: PBTMIZWLECDGNY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.73, ALogP 3.43, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(I)cc1
InChIKey: CBTGONQBSSEGTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 390.18, ALogP 3.39, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: HOXVEKCRILULMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 264.28, ALogP 2.78, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc2c(=O)[nH]ccc12
InChIKey: FGMDFVDZLZKCMU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: FLDGFKKUKRPHAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.28, ALogP 2.69, HBA 4, HBD 2, PSA 105.1, QED 0.57
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccccc1I
InChIKey: PQRRSRPRLHQBEO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.18, ALogP 3.39, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)c1cccs1
InChIKey: WQPUCYVIJWZASX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.31, ALogP 2.84, HBA 3, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)C1CCCCC1
InChIKey: XLVCPCQWCLLUHV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 270.33, ALogP 3.05, HBA 2, HBD 2, PSA 61.96, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc2c(=O)[nH]ccc12
InChIKey: VVQLNTGURCOVOV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 2.51, HBA 2, HBD 2, PSA 61.96, QED 0.81
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]ccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: HYNGHFUYHYIBOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.41, ALogP 3.68, HBA 2, HBD 2, PSA 61.96, QED 0.89
Compound (SMILES): Cc1cc2c(NC(=O)c3ccccc3)cccc2c(=O)[nH]1
InChIKey: KGFXKSDFKJGFEX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): O=C(O)c1cccc2c(=O)[nH]ccc12
InChIKey: MLQUDHWCGDWPDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 189.17, ALogP 1.23, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): O=C(O)/C=C/c1cccc2c(=O)[nH]ccc12
InChIKey: NHJNBEMBWRRWAC-SNAWJCMRSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 215.21, ALogP 1.63, HBA 2, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): O=C(O)CCc1cccc2c(=O)[nH]ccc12
InChIKey: CWUANCBGBCGQLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 217.22, ALogP 1.55, HBA 2, HBD 2, PSA 70.16, QED 0.82
Compound (SMILES): O=C(O)CNc1cccc2c(=O)[nH]ccc12
InChIKey: SHGMQGZIMSVKLN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.21, ALogP 1.02, HBA 3, HBD 3, PSA 82.19, QED 0.72
Compound (SMILES): Nc1cccc2c(=O)n(CCC(=O)O)ccc12
InChIKey: JHWNRHGRBQEXKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 232.24, ALogP 1.06, HBA 4, HBD 2, PSA 85.32, QED 0.77
Compound (SMILES): NC(=O)c1cccc2nc(-c3ccc(Cl)cc3)cnc12
InChIKey: UDJDYJOTQNZIBF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.72, ALogP 3.05, HBA 3, HBD 1, PSA 68.87, QED 0.79
Compound (SMILES): O=c1[nH]c(CCCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
InChIKey: IBIQKJHXTSLLBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.91, ALogP 4.83, HBA 3, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2
InChIKey: JHRNUMVGSNJFOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.15, HBA 5, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(cccc31)C(=O)c1ccccc1-2
InChIKey: ZWGSMJQVTOURMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.39, ALogP 3.98, HBA 4, HBD 0, PSA 56.14, QED 0.44
Compound (SMILES): CC(=O)c1c2c3c(ccc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIKey: CLPWRVXDYZWECA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 303.32, ALogP 3.25, HBA 3, HBD 1, PSA 67, QED 0.55
Compound (SMILES): CNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIKey: DTIGPJBXPGIKMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 290.32, ALogP 2.79, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIKey: AVFQMEROHOFTEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.18, HBA 4, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CCc1oc2cc(O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: FEXBXMFVRKZOOZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCc1oc2ccc(OC)cc2c1C(=O)c1ccc(O)cc1
InChIKey: JRZLKGRTWHCYMH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 296.32, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.74