lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc(N2CCN(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)C[C@H]2C)no1
InChIKey: IUIQYGWNHACUOZ-HLBGSYOWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.54, ALogP 1.42, HBA 7, HBD 2, PSA 125.21, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)ccc32)C1)C(=O)O
InChIKey: NVERRANKYVTEPN-ZFGLAFRWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.96, ALogP 3.2, HBA 4, HBD 2, PSA 91.64, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3cc(Cl)ccc32)C1)C(=O)O
InChIKey: CBZOKXRPUYLLBY-DYHNYNMBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 460.94, ALogP 2.6, HBA 5, HBD 2, PSA 104.53, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(Cl)ccn23)C1)C(=O)O
InChIKey: OTCWHHBFFQOWCU-DYHNYNMBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.94, ALogP 2.44, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(cc3cc(Cl)sc32)C1)C(=O)O
InChIKey: UWKSANSSQRUVAR-XSXHMXBXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.98, ALogP 3.26, HBA 5, HBD 2, PSA 91.64, QED 0.6
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
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 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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@@H](N)CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-DXIOIEOVSA-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 = 3700 nM (pChEMBL 5.429999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Agonist activity at human NTS2 receptor expressed in HEK293 cells assessed as inhibition of constitutive activity on MAPK-mediated luciferase activity
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
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: Agonist activity at human NTS2 receptor expressed in HEK293 cells assessed as inhibition of constitutive activity on MAPK-mediated luciferase activity
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
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: Agonist activity at human NTS2 receptor expressed in HEK293 cells assessed as inhibition of constitutive activity on MAPK-mediated luciferase activity
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 862.13, ALogP 3.03, HBA 8, HBD 11, PSA 280.74, QED 0.04
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1
InChIKey: RYKKOMQBLXQKGK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 700000 nM (pChEMBL 3.1500000953674316)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 227.28, ALogP 0.71, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIKey: XZXDYUZQONETNG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 340000 nM (pChEMBL 3.4700000286102295)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide recruitment after 1 hr by fluorescence polarization assay
Measurement: EC50 = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 339.42, ALogP 3.29, HBA 3, HBD 1, PSA 57.61, QED 0.78
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-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells treated 2 hrs before LPS challenge measured after 18 hrs by Griess reaction method
Measurement: IC50 = 26130 nM (pChEMBL 4.579999923706055)
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-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells treated 2 hrs before LPS challenge measured after 18 hrs by Griess reaction method
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
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-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells treated 2 hrs before LPS challenge measured after 18 hrs by Griess reaction method
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
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-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells treated 2 hrs before LPS challenge measured after 18 hrs by Griess reaction method
Measurement: IC50 = 20870 nM (pChEMBL 4.679999828338623)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.53, ALogP 2.39, HBA 6, HBD 2, PSA 115.98, QED 0.62
Compound (SMILES): O=C(NCCCCCN1CCCC1)c1cncc(Br)c1
InChIKey: ADAKUGHCCHXTFQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 by chemiluminescent assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.27, ALogP 2.84, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.91, ALogP 4.83, HBA 3, HBD 1, PSA 48.99, QED 0.59
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 human MDCK cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCc1oc2ccc(O)cc2c1C(=O)c1ccc(O)cc1
InChIKey: CGUSGHJDNCSDGH-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 282.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCc1oc2ccc(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: QWHPIJVTUFQZOL-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CN(C)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WRGOSJVRKURGMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.84, ALogP 3.2, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN(C)CCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: SAKVKDBLCRHLAV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.87, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: MBVVVQZOMZFVJF-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: UJMUXUJLIHKBEA-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.43, ALogP 2.79, HBA 5, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: URSKGEZFWCRYMD-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.49, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DCGYGKIBQOAKTB-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: HTHMMDLGLVQHEM-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(C)(C)C)cc2)c2ccccc2c1=O
InChIKey: DXZJJDOMGLPHDI-HXUWFJFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.54, ALogP 4.38, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): COC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: SHXAAVWRLZPGKQ-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 2.87, HBA 6, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIKey: AIQKTJZHRRQKTE-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 2.78, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(F)c2)c2ccccc2c1=O
InChIKey: CJMVJEMHSLDPMO-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72