lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccccc1
InChIKey: SGZWYNUJLMTSMJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: FZXXSFNQRDLQTC-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed-type inhibition of mushroom tyrosinase assessed as inhibitory constant for enzyme-substrate complex using varying levels of L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by Lineweaver-burk plot analysis
Measurement: Ki = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.37, ALogP 4.44, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC1=C(C(C)c2cccc(Oc3ccccc3)c2)OC2C(O)CCN2C1=O
InChIKey: JEMRWTBDJCHWAI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.43, ALogP 3.81, HBA 4, HBD 1, PSA 59, QED 0.9
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MJQBFSWPMMHVSM-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 261.71, ALogP 3.08, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1C=CCC1
InChIKey: RYJCZASYVDPJHS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 349.43, ALogP 4.53, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 180.12, ALogP 0.16, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GLWNOWXICSXGBG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.16, ALogP 3.01, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: SUCWKEBEXAAQHI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 305.13, ALogP 2.62, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: FVUBKPQWWBEGTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.79
Compound (SMILES): CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: RHNMCVSYBKAZRI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.27, ALogP 4.57, HBA 4, HBD 0, PSA 51.44, QED 0.55
Compound (SMILES): CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: CHQFOEBBWBCMAV-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 375.27, ALogP 4.42, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
InChIKey: CABNQZGSSCOVCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.22, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: WMQOKHYIONRUOR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.78
Compound (SMILES): CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: YEKIDIXGBGAKTB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: AAMYARFTPGWJFZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MAJOWZSHDXILGY-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ2 photosystem II protein D1 Ala251Val mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.16, ALogP 2.86, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIKey: GEOWRBWWMXCKFQ-FLIBITNWSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Inhibition of [3H]alpha-BGT binding to alpha1 nicotinic acetylcholine receptor in Homo sapiens (human) TE671 cells co-expressing gammaalpha1deltabeta1 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 268.7, ALogP 1.61, HBA 5, HBD 1, PSA 71.3, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccccc1
InChIKey: SGZWYNUJLMTSMJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GLWNOWXICSXGBG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.16, ALogP 3.01, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: SUCWKEBEXAAQHI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.13, ALogP 2.62, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: FVUBKPQWWBEGTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.79
Compound (SMILES): CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: RHNMCVSYBKAZRI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 375.27, ALogP 4.57, HBA 4, HBD 0, PSA 51.44, QED 0.55
Compound (SMILES): CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: CHQFOEBBWBCMAV-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.27, ALogP 4.42, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
InChIKey: CABNQZGSSCOVCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.22, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: WMQOKHYIONRUOR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.78
Compound (SMILES): CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: YEKIDIXGBGAKTB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: AAMYARFTPGWJFZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MAJOWZSHDXILGY-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of wild type Chlamydomonas reinhardtii photosystem 2 protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.16, ALogP 2.86, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIKey: GEOWRBWWMXCKFQ-FLIBITNWSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine receptor
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 268.7, ALogP 1.61, HBA 5, HBD 1, PSA 71.3, QED 0.51
Compound (SMILES): CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GLWNOWXICSXGBG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.16, ALogP 3.01, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: SUCWKEBEXAAQHI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.13, ALogP 2.62, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: FVUBKPQWWBEGTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.79
Compound (SMILES): CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: RHNMCVSYBKAZRI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.27, ALogP 4.57, HBA 4, HBD 0, PSA 51.44, QED 0.55
Compound (SMILES): CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: CHQFOEBBWBCMAV-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.27, ALogP 4.42, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
InChIKey: CABNQZGSSCOVCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.22, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: WMQOKHYIONRUOR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.78
Compound (SMILES): CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: YEKIDIXGBGAKTB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: AAMYARFTPGWJFZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MAJOWZSHDXILGY-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii photosystem II protein D1 assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 319.16, ALogP 2.86, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: YGRWOMWURHIOOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 524.15, ALogP 6.74, HBA 5, HBD 2, PSA 59.97, QED 0.3
Compound (SMILES): O=C(CCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DBYROHXTWXIWAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 849.91, ALogP 7.77, HBA 10, HBD 4, PSA 119.94, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DATNAXXQOLNOOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 877.97, ALogP 8.55, HBA 10, HBD 4, PSA 119.94, QED 0.09
Compound (SMILES): O=C(CCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: PAFFIIDFWMXKOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 906.02, ALogP 9.33, HBA 10, HBD 4, PSA 119.94, QED 0.08
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: WJTVEGPKKNCRPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO FlpIn cell membrane measured after 60 mins by topcount scintillation counting
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1018.24
Compound (SMILES): Fc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2-c2ccccc2)cc1
InChIKey: UJQWCBANYGKWRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 5.42, HBA 7, HBD 0, PSA 69.63, QED 0.34
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: BXIQSSYWDJBGQJ-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: TTZIAKNUUKCNGO-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.35, ALogP 3.02, HBA 7, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): COc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: PGGHXQFHMLFNKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 43510 nM (pChEMBL 4.360000133514404)
Descriptors: MW 761.72, ALogP 7.89, HBA 4, HBD 0, PSA 36.92, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-SXYWCRSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VPUFQSGUFCOEEC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 519.88, ALogP 3.91, HBA 7, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XNDGXBNDCNRYDE-IOLBBIBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: HJCCPKALMCCVEK-SAIUNTKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 740.89, ALogP 2.51, HBA 7, HBD 9, PSA 253.44, QED 0.05
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: DBLYNSSCIKMVDW-WUFINQPMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 661.79, ALogP 1.07, HBA 7, HBD 7, PSA 212.44, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: IHGDLTOMAAIKHD-QPPIDDCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 3472 nM (pChEMBL 5.460000038146973)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UIBUHBYTPNMHCK-IOLBBIBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UPFBONOEYAFXQG-QPPIDDCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: MLVTZWQEWUGCSC-IOLBBIBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XWJGZMVWOIPRDB-SZAHLOSFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 681.82, ALogP 3.37, HBA 7, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: HFYJVMKRIIAVFV-SZAHLOSFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 683.83, ALogP 3.6, HBA 7, HBD 5, PSA 172.7, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(c3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: BKSCOHJNKDJECO-XZWHSSHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 681.78, ALogP 0.64, HBA 11, HBD 5, PSA 215.66, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: PODBMIDYMFKRKE-URLMMPGGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 682.77, ALogP 0.03, HBA 12, HBD 5, PSA 228.55, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: JHMXQSCNNYBMEN-URLMMPGGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by dixon plot method
Measurement: Ki = 3123 nM (pChEMBL 5.5)
Descriptors: MW 698.77, ALogP -0.73, HBA 12, HBD 5, PSA 242.6, QED 0.06
Compound (SMILES): CCOc1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: HNGORDVZNLENER-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 9067 nM (pChEMBL 5.039999961853027)
Descriptors: MW 529.49, ALogP 3.66, HBA 8, HBD 2, PSA 85.44, QED 0.46
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(OCC(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VWBUFACHINJXSO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 557.54, ALogP 4.29, HBA 8, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CSWJHPQUGVGBIV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 604.56, ALogP 4.51, HBA 8, HBD 3, PSA 105.31, QED 0.27
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(COCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: YJOVRFFTOQUZOT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 597.48, ALogP 4.34, HBA 8, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(CCC(C)(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: BZWINHLDUBAFJC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 569.6, ALogP 5.24, HBA 7, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): Cc1noc(-c2cc(NCCN3CCCC3)c(C)c(N3CCN(c4ncnc5[nH]nc(Br)c45)CC3)c2)n1
InChIKey: HGCQHRUBKWVKHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 567.5, ALogP 3.62, HBA 10, HBD 2, PSA 115.13, QED 0.34
Compound (SMILES): COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: UUZYXVMMMLOUNS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.47, ALogP 3.04, HBA 9, HBD 2, PSA 102.51, QED 0.44
Compound (SMILES): CCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: DEJZGAXRKVTAOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.5, ALogP 3.85, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)CCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: IKBSEBRGSVFUHM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 609.5, ALogP 4.78, HBA 8, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Br)no1
InChIKey: CXHZPUIYOWOMEL-VLIAUNLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.26, ALogP 4.49, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)no1
InChIKey: UPRILTGQBKRVGC-ODXCJYRJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Cl)no1
InChIKey: LQMJDFXYANXGEK-VLIAUNLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.81, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2ccccc2Cl)c1Br
InChIKey: KYKXDBASGIWWGF-XCLFUZPHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 469.71, ALogP 5, HBA 4, HBD 2, PSA 58.29, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: SSRKZHLPNHLAKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 198.2, ALogP -0.3, HBA 4, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGAMXUGSHMQFKD-BPAMBQHCSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.49, ALogP -0.23, HBA 11, HBD 4, PSA 174.71, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2
InChIKey: VIQYGEOSRSOQKW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.54, ALogP 4.12, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2
InChIKey: OQHKHTONZCAETM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(N4CCOCC4)s3)ncn1CC2
InChIKey: WIWOBGNIVSRLMD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 398.49, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
InChIKey: DKAIIUQWPLZTEM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 4274 nM (pChEMBL 5.36899995803833)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2
InChIKey: TUBLFDLSEINHAR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.49, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2
InChIKey: GFIAXSKRRKHJBD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 313.38, ALogP 3.25, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C
InChIKey: QPHJBQDZTCDVEK-ZHRRBRCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.32, ALogP 4.96, HBA 4, HBD 2, PSA 58.29, QED 0.58
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2c(Cl)cccc2Cl)c1Br
InChIKey: BBXHLOWFZRSHFF-GIPWTMENSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
InChIKey: YRFOMLDHCYGMMU-KOSHJBKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.33, ALogP 5.5, HBA 4, HBD 2, PSA 58.29, QED 0.4
Compound (SMILES): CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: MMQZUVZXVOBUEW-KOSHJBKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: SEGYVZKSGPIGLE-KOSHJBKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1
InChIKey: FAYUIOXPYLILNE-ODXCJYRJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: WPTSXGNZZOZOLL-KOSHJBKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 538.36, ALogP 4.16, HBA 5, HBD 3, PSA 87.39, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1cc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)no1
InChIKey: PNONWZINZRBQGI-DVECYGJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 441.48, ALogP 3.26, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
InChIKey: XYWQJJVDYDCQKB-KOSHJBKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.92, ALogP 3.92, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O
InChIKey: RZUAZHYCHPHTPG-IBVKSMDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.52, ALogP 3.47, HBA 6, HBD 3, PSA 104.46, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
InChIKey: QUOFNJSDYRDJLR-WSXYJJAVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.53, ALogP 3.32, HBA 6, HBD 4, PSA 107.62, QED 0.41
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c1Br
InChIKey: YYTAVUDZQYYPJI-MJGOQNOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 504.38, ALogP 4.92, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br
InChIKey: CYMWJUNBUBLPTM-CLOONOSVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 534.4, ALogP 4.68, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br
InChIKey: GMLLRQVRERMQBQ-CJAUYULYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 547.4, ALogP 3.56, HBA 5, HBD 3, PSA 110.25, QED 0.42
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br
InChIKey: HUNKRAKTFQRWLG-HAPXSTRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.45, ALogP 3.4, HBA 7, HBD 4, PSA 116.85, QED 0.28
Compound (SMILES): COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
InChIKey: FMQCDKUHURZNPN-AQDMSIBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 600.55, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.28
Compound (SMILES): O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIKey: BQHKHXCLONFLRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Inhibition of CypB (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.37, ALogP 4.63, HBA 7, HBD 2, PSA 143.81, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: AYKYANCQUONAPE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.64, ALogP 6.85, HBA 5, HBD 2, PSA 82.06, QED 0.08
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: HFLMLZKGLUEWBU-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIKey: OWUQUQCSBQATFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.49, ALogP 6.25, HBA 5, HBD 2, PSA 88.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3F)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ULNHSRPVGJEURD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.42, ALogP 4.5, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: MWCQWHMNJUFCOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluoresin as substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.48, ALogP 4.36, HBA 6, HBD 2, PSA 103.27, QED 0.67
Compound (SMILES): COc1cc2c(Nc3cccc4cccnc34)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: UJPOOIUOVCPCTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 4.91, HBA 7, HBD 2, PSA 116.16, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3C(C)(C)C)c12
InChIKey: VOXWVXCIJOFLCE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.52, ALogP 5.44, HBA 6, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccc3)c12
InChIKey: VYWGWQXJWULHNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.44, ALogP 4.21, HBA 6, HBD 1, PSA 85.94, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccn3)c12
InChIKey: BZNFHPBYRCLAHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 98.83, QED 0.49