lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1n1nccc21
InChIKey: PMXIKEQFDKDKSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 292.25, ALogP 1.56, HBA 5, HBD 3, PSA 99.49, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]ncc1c1[nH]c3ccccc3c21
InChIKey: XBPSBLTUCDXDKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 276.26, ALogP 2.08, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c3c4cn[nH]c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: QXOHCEQDELXFKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 290.28, ALogP 2.39, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) by luminescent ADP-Glo assay
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCCOC)[C@H]43)cc2o1
InChIKey: RAYAFQVLXHNDSC-CFUDKJTHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 3B protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 676.79, ALogP 2.62, HBA 12, HBD 3, PSA 170.92, QED 0.19
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)oc2ccccc12
InChIKey: BFFCICPAPKEAMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 317.32, ALogP 4.66, HBA 3, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Cl)c2)oc2ccccc12
InChIKey: BYBFWIAMPFYHEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.76, ALogP 5.31, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): CC(C)Nc1cc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)ccn1
InChIKey: YOPQQIOJKPUFON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.42, ALogP 5.48, HBA 4, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): CCCCNc1cc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)ccn1
InChIKey: GCLFSTRHXBWWSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.44, ALogP 5.87, HBA 4, HBD 1, PSA 55.13, QED 0.42
Compound (SMILES): COCCCNc1cc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)ccn1
InChIKey: FIANCLIRVGODNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.44, ALogP 5.11, HBA 5, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): CN(C)CCCNc1cc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)ccn1
InChIKey: RTISVVCKZPRLTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.48, ALogP 5.02, HBA 5, HBD 1, PSA 58.37, QED 0.43
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)oc2ccccc12
InChIKey: HQDPHFZRESEGCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.48, ALogP 6.41, HBA 4, HBD 1, PSA 55.13, QED 0.42
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)oc2ccccc12
InChIKey: STJGTIXQJGXCFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.45, ALogP 5.25, HBA 5, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): Nc1nc(=O)n(COCc2ccccc2)c(Cc2ccccc2)c1I
InChIKey: AAWQTPVMDYXVCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.28, ALogP 3.2, HBA 5, HBD 1, PSA 70.14, QED 0.59
Compound (SMILES): Cc1cc(C)cc(Cc2c(I)c(N)nc(=O)n2COCc2ccccc2)c1
InChIKey: YVSBSDJEVLWCQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 7217 nM (pChEMBL 5.139999866485596)
Descriptors: MW 475.33, ALogP 3.81, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(Br)c(N)nc1=O
InChIKey: VCMMHDLKOYKIBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.2, ALogP 2.17, HBA 5, HBD 1, PSA 70.14, QED 0.91
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(Br)c(N)nc1=O
InChIKey: RZZKGCDBXLCESO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.26, ALogP 2.79, HBA 5, HBD 1, PSA 70.14, QED 0.88
Compound (SMILES): Nc1nc(=O)n(COCc2ccccc2)c(Cc2ccccc2)c1Br
InChIKey: MBSMKZNWIQGALY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.28, ALogP 3.35, HBA 5, HBD 1, PSA 70.14, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Cc2c(Br)c(N)nc(=O)n2COCc2ccccc2)c1
InChIKey: KJXLWBZUCFPIEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr
Measurement: IC50 = 16338 nM (pChEMBL 4.789999961853027)
Descriptors: MW 428.33, ALogP 3.97, HBA 5, HBD 1, PSA 70.14, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.39, ALogP 3.82, HBA 5, HBD 1, PSA 85.94, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc(N)c(-c3ccc(O)c(OC)c3)c2)cc1
InChIKey: XQBXLCKFVLZYKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4158 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.36, ALogP 3.72, HBA 5, HBD 2, PSA 77.6, QED 0.77
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HHBOFAIEPRHUSR-HNNXBMFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.34, ALogP 2.01, HBA 3, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): CC(Oc1cc(-c2nc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: GWVVKACJTNKJAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.57, ALogP 5.71, HBA 6, HBD 2, PSA 107.36, QED 0.3
Compound (SMILES): CC(Oc1cc(-c2nc(-c3cccc(CN(C)C)c3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: QJRLRIHVMQQFHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 535.57, ALogP 5.71, HBA 6, HBD 2, PSA 107.36, QED 0.3
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)cc3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: KPYFHKXGOZSVEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): CC(Oc1cc(-c2cc(-c3cccc(CN(C)C)c3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SJDSHZKOFYRALI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 534.58, ALogP 6.32, HBA 5, HBD 2, PSA 94.47, QED 0.28
Compound (SMILES): CC(Oc1cc(-c2nc(-c3ccc(CN(C)C)s3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: JBRZKYLSQYOAJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 541.6, ALogP 5.77, HBA 7, HBD 2, PSA 107.36, QED 0.29
Compound (SMILES): CC(Oc1cc(-c2nc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: BXNYUDMLUGTVPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 541.6, ALogP 5.77, HBA 7, HBD 2, PSA 107.36, QED 0.29
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN(C)C)s3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: AKWNDIGQZONPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)c(OC(C)c4ccccc4C(F)(F)F)c3)c2)sc1CN(C)C
InChIKey: CUQJLXJQXXVHHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.64, ALogP 6.69, HBA 6, HBD 2, PSA 94.47, QED 0.25
Compound (SMILES): Cc1cc(CN(C)C)sc1-c1cnc(N)c(-c2ccc(C(N)=O)c(OC(C)c3ccccc3C(F)(F)F)c2)c1
InChIKey: OQOJDWGAZXHBJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.64, ALogP 6.69, HBA 6, HBD 2, PSA 94.47, QED 0.25
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN4CCCCC4)s3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: UDRXFTHAAGUSLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 580.68, ALogP 7.3, HBA 6, HBD 2, PSA 94.47, QED 0.23
Compound (SMILES): CC(Oc1cc(-c2cc(-c3ccc(CN4CCOCC4)s3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SITZGFMKDKYGPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 582.65, ALogP 6.15, HBA 7, HBD 2, PSA 103.7, QED 0.26
Compound (SMILES): CC(Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CC(/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-SREVYHEPSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-AFNCTOJWSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): COc1cccc2cc(C(=O)NC3CCCC3)c(=N)oc12
InChIKey: BYUCTXVENNCCRL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 2.59, HBA 4, HBD 2, PSA 75.32, QED 0.91
Compound (SMILES): COc1cccc2cc(C(=O)NC3CCCCC3)c(=N)oc12
InChIKey: LUFDYZFYLCODSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.36, ALogP 2.98, HBA 4, HBD 2, PSA 75.32, QED 0.91
Compound (SMILES): COc1cccc2cc(C(=O)NCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
InChIKey: RDILGXZZHKVVQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.49, ALogP 2.71, HBA 8, HBD 4, PSA 150.64, QED 0.29
Compound (SMILES): COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc12
InChIKey: HFQZOXVLNQONST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 602.69, ALogP 2.71, HBA 10, HBD 4, PSA 157.12, QED 0.18
Compound (SMILES): COc1cccc2cc(C(=O)NCCCOCCCCOCCCNC(=O)c3cc4cccc(OC)c4oc3=N)c(=N)oc12
InChIKey: JNCOYVVDNPCLKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 606.68, ALogP 3.91, HBA 10, HBD 4, PSA 169.1, QED 0.13
Compound (SMILES): CCOC(CNC(=O)c1cc2cccc(OC)c2oc1=N)OCC
InChIKey: LPPCBRDGCRPBLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.37, ALogP 2.05, HBA 6, HBD 2, PSA 93.78, QED 0.72
Compound (SMILES): COc1cccc2cc(C(=O)NCC(O)c3ccccc3)c(=N)oc12
InChIKey: AUORTGQKWNTDKT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.36, ALogP 2.38, HBA 5, HBD 3, PSA 95.55, QED 0.67
Compound (SMILES): COc1cccc2cc(C(=O)NCCc3ccc(O)cc3)c(=N)oc12
InChIKey: FZDOJZCUDKGLGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.36, ALogP 2.6, HBA 5, HBD 3, PSA 95.55, QED 0.67
Compound (SMILES): COc1cccc2cc(C(=O)NCCCO)c(=N)oc12
InChIKey: HJKNCQKGKXXLMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.29, ALogP 1.03, HBA 5, HBD 3, PSA 95.55, QED 0.71
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCO)c(=N)oc12
InChIKey: FVPZCVMFHCQFQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 304.35, ALogP 1.81, HBA 5, HBD 3, PSA 95.55, QED 0.68
Compound (SMILES): COc1cccc2cc(C(=O)NCCO)c(=N)oc12
InChIKey: SHVPBAOXUMSRAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 262.26, ALogP 0.64, HBA 5, HBD 3, PSA 95.55, QED 0.75
Compound (SMILES): COCCNC(=O)c1cc2cccc(OC)c2oc1=N
InChIKey: OUMXLQTVDZOSCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.29, ALogP 1.3, HBA 5, HBD 2, PSA 84.55, QED 0.81
Compound (SMILES): COc1cccc2cc(C(=O)Nc3c(C#N)ncn3-c3ccccc3)c(=N)oc12
InChIKey: MWZSRENIWOXJIM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 385.38, ALogP 3.23, HBA 7, HBD 2, PSA 116.93, QED 0.56
Compound (SMILES): COc1cccc2cc(C(=O)Nc3c(C#N)ncn3-c3ccc(F)cc3)c(=N)oc12
InChIKey: VLBFZMVIQCLDRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.37, ALogP 3.37, HBA 7, HBD 2, PSA 116.93, QED 0.54
Compound (SMILES): COC(=O)/C(C#N)=C/c1cccc(OC)c1O
InChIKey: MUFYUHRQYLPKRH-RMKNXTFCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.22, ALogP 1.48, HBA 5, HBD 1, PSA 79.55, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=N)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: FUJDLJPCMHTLGN-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=N)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: QIWQGHHPOUFQSH-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=N)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: QIWQGHHPOUFQSH-QUAHOIDUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=N
InChIKey: SRNGQKWFYAHULQ-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)c2)oc2ccccc12
InChIKey: TVLDPZQSFSFPHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK after 40 mins by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.46, ALogP 6.27, HBA 4, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]
InChIKey: VVECGOCJFKTUAX-HUYCHCPVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 274.32, ALogP 3.85, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)c([18F])n1
InChIKey: LRVIHTQIPWKSMT-UMSOTBISSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 275.31, ALogP 3.24, HBA 5, HBD 2, PSA 58.04, QED 0.7
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCCF)nc2)cc1
InChIKey: IMAJVVMFXGCMHD-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 907.09, ALogP 6.85, HBA 15, HBD 2, PSA 151.37, QED 0.04
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCCF)nc2)cc1
InChIKey: ZKBGBYNLAHHOAO-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 995.2, ALogP 6.88, HBA 17, HBD 2, PSA 169.83, QED 0.04
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIKey: JZDSQLPTKPSRKQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.5, ALogP 3.5, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(Cc3nccn3C)CC1)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIKey: ATZLTGLLQQSUDS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 496.58, ALogP 5.64, HBA 4, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccsc1)c1ccccc12
InChIKey: AFZIEFPEUGSXDR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.5, ALogP 3.69, HBA 5, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1cccs1)c1ccccc12
InChIKey: KFABNFBCYRHTEI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.5, ALogP 3.69, HBA 5, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccccc1)c1ccccc12
InChIKey: RWVOHPBNVXZGQJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.47, ALogP 3.63, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(Cc3nccn3C)CC1)C(=O)N2c1ccccc1
InChIKey: YGKZTXNWYZQRAY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.55, ALogP 4.76, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CCN(Cc3nccn3C)CC1)C(=O)N2c1ccccn1
InChIKey: LAXSFGIERHUITH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 415.54, ALogP 4.15, HBA 5, HBD 0, PSA 54.26, QED 0.64
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12
InChIKey: PSPDPFZXWBXPNF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.52, ALogP 4.18, HBA 5, HBD 0, PSA 54.26, QED 0.5
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C12CCN(Cc1ccccn1)CC2
InChIKey: DAGGFMNZQZIATI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.47, ALogP 4.29, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: LLEOOSLUHRQCHZ-LMVHVUTASA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.55, ALogP 5.11, HBA 6, HBD 2, PSA 94.47, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: DNZGEPPZYMAFLN-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 540.61, ALogP 6.38, HBA 6, HBD 2, PSA 94.47, QED 0.27
Compound (SMILES): CC(Oc1cc(-c2cc(-c3cccs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: PZKKEOGCYNWGSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.52, ALogP 6.32, HBA 5, HBD 2, PSA 91.23, QED 0.34
Compound (SMILES): COc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
InChIKey: GWPGDICAWPUGDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.49, ALogP 3.23, HBA 6, HBD 2, PSA 94.47, QED 0.68
Compound (SMILES): COc1cc(-c2cc(-c3cccs3)cnc2N)ccc1C(N)=O
InChIKey: QXFRDBIIQWQGLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 325.39, ALogP 3.17, HBA 5, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: WGRHMMVTMBRCRW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 500.41, ALogP 5.28, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: PXLAWAKMGPZFON-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 482.42, ALogP 5.14, HBA 5, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: PIJCNMUFJKLJDM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 554.38, ALogP 5.99, HBA 5, HBD 1, PSA 53.4, QED 0.4
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nc(Cl)cc2N1
InChIKey: JYILHKSCNIYPNP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.82, ALogP 5.62, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COCC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: KRTRLPMNYACLOU-PGRDOPGGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.38, ALogP 4.77, HBA 7, HBD 1, PSA 85.42, QED 0.56
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2ccc(F)cc2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: KETICYHSESXTEJ-XUZZJYLKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.39, ALogP 6.29, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: CEXPFQIYMPKBBS-LAUBAEHRSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.35, ALogP 5.14, HBA 6, HBD 1, PSA 76.19, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C)cc2N1
InChIKey: GVGLJLNVADQXKJ-PGRDOPGGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.38, ALogP 5.45, HBA 6, HBD 1, PSA 76.19, QED 0.55
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C(F)(F)F)cc2N1
InChIKey: QVQDXVKKDLSNFR-HRAATJIYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 526.35, ALogP 6.16, HBA 6, HBD 1, PSA 76.19, QED 0.44
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nc(C3CC3)cc2N1
InChIKey: RGKIZPAKEUZZOW-GBXCKJPGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.41, ALogP 6.02, HBA 6, HBD 1, PSA 76.19, QED 0.48
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2nc3ccccc3s2)n2nc(C(F)(F)F)cc2N1
InChIKey: YPMSRRZNQUYLOP-BTYIYWSLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 514.53, ALogP 5.46, HBA 8, HBD 1, PSA 89.08, QED 0.39
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2cc3ccccc3n2C)n2nc(C(F)(F)F)cc2N1
InChIKey: ORSNFSUPTFRXSP-MHECFPHRSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.52, ALogP 5.34, HBA 7, HBD 1, PSA 81.12, QED 0.4
Compound (SMILES): COCC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2cc3ccccc3n2C)n2nc(C(F)(F)F)cc2N1
InChIKey: MHQFMMJRYPCUAC-UQBPGWFLSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cell patch clamp assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.55, ALogP 4.97, HBA 8, HBD 1, PSA 90.35, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FVRJZHPJEJJPPT-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.45, ALogP -0.24, HBA 10, HBD 3, PSA 120, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1)C(=O)O
InChIKey: DYAIFGGFWWVPQE-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 456.89, ALogP 4.48, HBA 5, HBD 4, PSA 133.56, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)no1)C(=O)O
InChIKey: SAQIRRCZDRWIQB-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.89, ALogP 4.48, HBA 5, HBD 4, PSA 133.56, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1)C(=O)O
InChIKey: SQEITIPJOFKJCQ-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 490.44, ALogP 4.84, HBA 5, HBD 4, PSA 133.56, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1C
InChIKey: GBWPWTUSQSRKEK-NRFANRHFSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 450.5, ALogP 4.44, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)no1)C(=O)O
InChIKey: SCXJCMIMGBUBFH-VWLOTQADSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 548.98, ALogP 6.27, HBA 6, HBD 4, PSA 142.79, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3F)cc2)no1)C(=O)O
InChIKey: LRFRTNLXUHXHIR-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 474.88, ALogP 4.62, HBA 5, HBD 4, PSA 133.56, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)no1)C(=O)O
InChIKey: PSZWKMWOVBEISZ-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 458.42, ALogP 4.1, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1)C(=O)O
InChIKey: LATWVAUIOFXUCV-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.43, ALogP 3.96, HBA 5, HBD 4, PSA 133.56, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1
InChIKey: HAXBAZMNYFYLCJ-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 436.47, ALogP 4.13, HBA 5, HBD 4, PSA 133.56, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=N
InChIKey: SNHQHQGHQSDXQW-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=N)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OTUMNUZSCJKOIJ-FKWFRFQNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=N)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OTUMNUZSCJKOIJ-DZUOILHNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 728.86, ALogP -0.62, HBA 8, HBD 13, PSA 296.31, QED 0.06
Compound (SMILES): O=C(O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: RBHSFPBPZVMKMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.78, ALogP 1.86, HBA 4, HBD 2, PSA 107.02, QED 0.58
Compound (SMILES): O=C(O)CN1C(=O)C2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: HORZMXGVSURXCK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.23, ALogP 2.51, HBA 4, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1C(=O)NC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: AHJHZJYPIYKOIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.86, ALogP 2.68, HBA 6, HBD 2, PSA 133.05, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: HORZMXGVSURXCK-IBGZPJMESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.23, ALogP 2.51, HBA 4, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: IDAMFVNNSWRUTJ-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.25, ALogP 2.85, HBA 4, HBD 1, PSA 98.23, QED 0.55