lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(Cc2ccc(C(=N)N)cc2)C(=O)N(C2CCN(Cc3ccccc3)CC2)C1
InChIKey: TZABBIBQCFRLLV-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 419.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QGQKKJOSTCJRNL-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.6, ALogP 4.15, HBA 3, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: HINXTEQWTTZJOH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.55, ALogP 2.49, HBA 4, HBD 3, PSA 96.89, QED 0.49
Compound (SMILES): N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: YNTWFQFGHYXDEM-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.57, ALogP 2.73, HBA 4, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): COC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: UBWQXMNONAOJFA-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.57, ALogP 3.14, HBA 4, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: QYGNVWAMIWRSDZ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.6, ALogP 3.39, HBA 4, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): N=C(N)c1cccc(N2CC(OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: MEELSFYQUGSNNK-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 511.67, ALogP 4.71, HBA 4, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: SNXRYLUCKVDDCE-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 525.7, ALogP 4.96, HBA 4, HBD 2, PSA 85.89, QED 0.29
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: UZPVFQUJTASIAP-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 538.7, ALogP 4.17, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: LWBXSTRPHHBOPE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIKey: VAHRPHLZONNTFF-NUISNXNRSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 5
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 669.82, ALogP 1.87, HBA 8, HBD 8, PSA 216.99, QED 0.04
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)cnc12
InChIKey: KXRNCUODVDBYTC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 8330 nM (pChEMBL 5.078999996185303)
Descriptors: MW 321.38, ALogP 2.06, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cnc3c(C)cccc3c2=O)cc1
InChIKey: JVRMWCAONJEANX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 351.41, ALogP 2.07, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1cccc(CCNC(=O)Cn2cnc3c(C)cccc3c2=O)c1
InChIKey: FGFWMTNJSVGIRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 351.41, ALogP 2.07, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1ccccc1CCNC(=O)Cn1cnc2c(C)cccc2c1=O
InChIKey: SGUSOAHTNKCNIX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 351.41, ALogP 2.07, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc12
InChIKey: AWDCUIDEVZIBKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.83, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: OKXUAYIVLOWNQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 341.8, ALogP 2.41, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1ccc2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)cnc2c1
InChIKey: WXXZAYODDPCYBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of AITC-induced Ca2+ influx preincubated for 2 mins followed by AITC addition measured for 2 mins by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 355.83, ALogP 2.72, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FGGZIVIPIWHKIJ-CHWFTXMASA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 70970 nM (pChEMBL 4.150000095367432)
Descriptors: MW 311.29, ALogP -1.4, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1cccc2ccccc12)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUELGMWFLAHUGK-APIJFGDWSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.35, ALogP -0.25, HBA 7, HBD 6, PSA 143.64, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFMZXDZCZHDDFR-WCXIOVBPSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.39, ALogP 0.39, HBA 8, HBD 6, PSA 152.87, QED 0.31
Compound (SMILES): O=C(Nc1c(F)cccc1F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DLJKVBGOHTYHDX-CZULRBLNSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.27, ALogP -1.13, HBA 7, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1c(Cl)cccc1C(F)(F)F)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DDYYAIXYMMMODK-CZULRBLNSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 18850 nM (pChEMBL 4.71999979019165)
Descriptors: MW 413.74, ALogP 0.27, HBA 7, HBD 6, PSA 143.64, QED 0.31
Compound (SMILES): CSc1ccc(NC(=O)O/N=C2\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IRODMACJWGZOBN-WISYIIOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.39, ALogP -0.68, HBA 8, HBD 6, PSA 143.64, QED 0.24
Compound (SMILES): O=C(Nc1cccs1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJAWHSSDORASHP-BUJSFMDZSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 317.32, ALogP -1.34, HBA 8, HBD 6, PSA 143.64, QED 0.3
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NMAZAEKGKSSISU-CHWFTXMASA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 369.36, ALogP -1.4, HBA 10, HBD 6, PSA 169.42, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BPSIBCQCYOFOSR-IYVGHDLJSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.42, ALogP -0.96, HBA 7, HBD 6, PSA 143.64, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NCTRTDKHHIZSSE-OOJXKGFFSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 = 87050 nM (pChEMBL 4.059999942779541)
Descriptors: MW 291.3, ALogP -2.13, HBA 7, HBD 6, PSA 143.64, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)O/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MVLYQBOMBXUKDT-WCXIOVBPSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast)
UniProt: Q9C0Y4
Assay: Inhibition of Saccharomyces cerevisiae alpha glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 0.99, HBA 7, HBD 6, PSA 143.64, QED 0.15
Compound (SMILES): CCc1c(C(=O)N2CCc3ccc(S(=O)(=O)NC)cc32)[nH]c(C)c1C(C)=O
InChIKey: NOXKWXNSUVKWMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.48, ALogP 2.2, HBA 4, HBD 2, PSA 99.34, QED 0.77
Compound (SMILES): CCc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[nH]c(C)c1C(C)=O
InChIKey: RSEHJHAXRJAMML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.49, ALogP 2.5, HBA 5, HBD 2, PSA 108.57, QED 0.68
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)c(C)cc2O)[nH]c(C)c1C(C)=O
InChIKey: CGYOKHBJOYVFIV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.55, ALogP 3.38, HBA 5, HBD 3, PSA 119.57, QED 0.43
Compound (SMILES): CCc1c(C(=O)Nc2cccc(OCC(N)=O)c2)[nH]c(C)c1C(C)=O
InChIKey: CSXFLOZZMPSMKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.38, ALogP 2.2, HBA 4, HBD 3, PSA 114.28, QED 0.67
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: LASLSKWVQOJLHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 471.54, ALogP 3.86, HBA 6, HBD 4, PSA 137.59, QED 0.29
Compound (SMILES): CCc1c(C(=O)N(C)Cc2cccc(C(N)=O)c2)[nH]c(C)c1C(C)=O
InChIKey: FETDKYPMSNKFSJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.41, ALogP 2.46, HBA 3, HBD 2, PSA 96.26, QED 0.79
Compound (SMILES): CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O
InChIKey: LCSLEHAEHBSCSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 208.26, ALogP 1.45, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): O=C(c1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: XKBGQXMBRCPCCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.97, ALogP 4.67, HBA 6, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: GVNDNPHFZXUQIN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.52, ALogP 4.02, HBA 6, HBD 0, PSA 71.7, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cc4)CC3)o2)cc1
InChIKey: VISZXWKIWZTHGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.55, ALogP 4.02, HBA 7, HBD 0, PSA 80.93, QED 0.52
Compound (SMILES): O=C(c1nnc(-c2ccc(OC(F)F)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: DOYJRSIFDNNMJC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.53, ALogP 4.62, HBA 7, HBD 0, PSA 80.93, QED 0.45
Compound (SMILES): O=C(c1nnc(-c2ccc(F)cc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: NLCAWELXTDCMEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.51, ALogP 4.16, HBA 6, HBD 0, PSA 71.7, QED 0.56
Compound (SMILES): O=C(c1nnc(-c2ccccc2Cl)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: ZLHZWHORQLVLGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.97, ALogP 4.67, HBA 6, HBD 0, PSA 71.7, QED 0.53
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: KTUXMEPHMQNXEN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.54, ALogP 4.62, HBA 5, HBD 0, PSA 58.81, QED 0.57
Compound (SMILES): O=C(c1noc(-c2ccccc2)n1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: IIZXIWSILMFITC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.52, ALogP 4.02, HBA 6, HBD 0, PSA 71.7, QED 0.59
Compound (SMILES): Cn1nc(C(=O)N2CCC(Oc3ccc(CN4CCCC4)cc3)CC2)cc1-c1ccccc1
InChIKey: ZNNZYPQZGRGCGI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.58, ALogP 4.37, HBA 5, HBD 0, PSA 50.6, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C(=O)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: JHTKVHQOOVIELG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.56, ALogP 4.93, HBA 5, HBD 0, PSA 58.81, QED 0.54
Compound (SMILES): O=C(c1nc(-c2ccccc2)no1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: XIJKMVFMGVVKMJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.52, ALogP 4.02, HBA 6, HBD 0, PSA 71.7, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1
InChIKey: WYFUMSGPZNMEEQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.5, ALogP 3.24, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1
InChIKey: GBVYBJDKBXZTCJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 0, PSA 80.93, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1
InChIKey: PIRXZWFDHICBJD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.45, ALogP 2.11, HBA 8, HBD 0, PSA 93.82, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1
InChIKey: UICGRIRUICYDHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.54, ALogP 3.42, HBA 8, HBD 0, PSA 93.82, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1
InChIKey: WMIIORUTVBCZSD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.54, ALogP 3.42, HBA 8, HBD 0, PSA 93.82, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1
InChIKey: CPXPNCAOORGSPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.45, ALogP 2.85, HBA 7, HBD 0, PSA 80.93, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1
InChIKey: LMMYTKUIDPWMNY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.49, ALogP 3.02, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1
InChIKey: JEDWHKAWYKJOTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.46, ALogP 3.01, HBA 6, HBD 0, PSA 71.7, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1
InChIKey: FEVDGOBPECQEPO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.59, ALogP 3.18, HBA 8, HBD 0, PSA 84.17, QED 0.5
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1
InChIKey: JZBRROOMXUTJLB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.53, ALogP 2.54, HBA 8, HBD 0, PSA 84.17, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1
InChIKey: UTJXTQGALFXJGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.5, ALogP 2.53, HBA 7, HBD 0, PSA 74.94, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1
InChIKey: XAIXQGFIYLMGHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 478.55, ALogP 3.26, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1
InChIKey: PLIGIDXAMNZKAT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 480.52, ALogP 2.49, HBA 9, HBD 0, PSA 99.39, QED 0.48
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1
InChIKey: KFBDHRIXCHPWDX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.52, ALogP 2.99, HBA 7, HBD 1, PSA 91.93, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCC(O)C5)cc4)CC3)o2)cc1
InChIKey: PQJBNMMBGFSJDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.55, ALogP 3, HBA 8, HBD 1, PSA 101.16, QED 0.55
Compound (SMILES): CC1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1
InChIKey: ZJUPVLQHLOIMEV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.5, ALogP 2.6, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(O)C5)cc4)C3)o2)cc1
InChIKey: BAKIYMNVCWZQIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.52, ALogP 2.61, HBA 8, HBD 1, PSA 101.16, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC(O)C(C)(C)C5)cc4)CC3)o2)cc1
InChIKey: DATKXEGBFDTYBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 3.63, HBA 8, HBD 1, PSA 101.16, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(OC)C5)cc4)C3)o2)cc1
InChIKey: JHHMLOGRXQPDON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.5, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1
InChIKey: QPXDFWVAPQNHHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.55, ALogP 3.12, HBA 8, HBD 0, PSA 90.16, QED 0.46
Compound (SMILES): CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1
InChIKey: GXBSBFLWQCTABZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.52, ALogP 3.11, HBA 7, HBD 0, PSA 80.93, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1
InChIKey: YJQKVKQPRXATHT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 464.52, ALogP 2.87, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1
InChIKey: LXEBBSCEMHHDNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.53, ALogP 2.87, HBA 8, HBD 0, PSA 90.16, QED 0.51
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1
InChIKey: AGTGRRLYPSCMPU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.51, ALogP 3, HBA 7, HBD 0, PSA 80.93, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
InChIKey: BKKPIQPFRAPEAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.51, ALogP 2.48, HBA 8, HBD 0, PSA 90.16, QED 0.53
Compound (SMILES): O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1
InChIKey: PZFODDBHTCTTPH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cell membranes preincubated for 5 mins followed by addition of MCH peptide measured after 45 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.48, ALogP 2.47, HBA 7, HBD 0, PSA 80.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3[nH]ccc23)c1
InChIKey: ZOLXJDSFGCNIAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.39, ALogP 3.35, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)c1
InChIKey: BMBAFWOVSWBDSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.39, ALogP 3.35, HBA 7, HBD 3, PSA 109.75, QED 0.45
Compound (SMILES): C=CC(=O)N1CC[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)C1
InChIKey: AYBXAEKBNVWBKD-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.41, ALogP 1.85, HBA 7, HBD 2, PSA 100.96, QED 0.64
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1
InChIKey: DSAITOVMHXGRHU-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.41, ALogP 2.64, HBA 7, HBD 2, PSA 100.96, QED 0.58
Compound (SMILES): C=CC(=O)N1CC[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: NFXTTXHMQKNZQL-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.86, ALogP 2.5, HBA 7, HBD 2, PSA 100.96, QED 0.62
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](C(F)(F)F)C1
InChIKey: ZJWIQVGGKBBVCV-PWSUYJOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.86, ALogP 3.29, HBA 7, HBD 2, PSA 100.96, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1
InChIKey: FESKVIPHVGGMNZ-MFKMUULPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.85, ALogP 2.45, HBA 7, HBD 2, PSA 100.96, QED 0.6
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](O)C1
InChIKey: WXAGFSCXMRRCME-MFKMUULPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.86, ALogP 1.47, HBA 8, HBD 3, PSA 121.19, QED 0.52
Compound (SMILES): C=CC(=O)N1C[C@H](CO)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: BATDFQPFLIRBDO-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.88, ALogP 1.72, HBA 8, HBD 3, PSA 121.19, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@H](COC)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
InChIKey: ZBGGBRQHYYAQQU-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.91, ALogP 2.37, HBA 8, HBD 2, PSA 110.19, QED 0.51
Compound (SMILES): C=CC(=O)N1C[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@H](OC)C1
InChIKey: ODMXWZROLKITMS-SMDDNHRTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)c1
InChIKey: HAJRCWPFNCVVCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzymatic Assay: Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software). Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM. All kinase reactions were performed at 10 uM ATP. Test concentrations are provided below in molar units (M).
Measurement: IC50 = 0.579 nM (pChEMBL 9.239999771118164)
Descriptors: MW 469.55, ALogP 4.37, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
InChIKey: AZLXGJFHSLQCPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.81, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1
InChIKey: ODNHDWIIIOWNKM-PBHICJAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.93, ALogP 2.61, HBA 8, HBD 2, PSA 110.19, QED 0.37
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1
InChIKey: ODMXWZROLKITMS-RISCZKNCSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1
InChIKey: YYQALOWPCKMFDQ-JLNKQSITSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 in human HepG2 cells assessed as reduction of PCSK9 secretion after 16 hrs by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 449.64, ALogP 5.85, HBA 3, HBD 2, PSA 71.09, QED 0.23
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: FDTXGNNPSKKNLI-DFJBTEGASA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3 as substrate preincubated for 30 mins measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1301.5
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IROMWWQLHNSAEV-SUSKPNLWSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of human N-terminal GST-tagged KDM4C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3 as substrate preincubated for 30 mins measured after 30 mins by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2913.39
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1
InChIKey: SOFIRHJYYHVQEA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant GST-tagged KDM5A PHD3 (1601 to 1660 residues) (unknown origin) using biotin-H3K4me3 ( 1 to 14 residues) peptide substrate by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 646.33, ALogP 6.69, HBA 3, HBD 0, PSA 39.44, QED 0.11
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1
InChIKey: RAYYJFKZTSDKKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant GST-tagged KDM5A PHD3 (1601 to 1660 residues) (unknown origin) using biotin-H3K4me3 ( 1 to 14 residues) peptide substrate by fluorescence polarization assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 660.35, ALogP 7.08, HBA 3, HBD 0, PSA 39.44, QED 0.1
Compound (SMILES): CONC(=O)c1ccc2c(C(=O)OCCN(C)C)c3ccccn3c2c1
InChIKey: ZZDUDEMXVPDTNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 as substrate preincubated for 10 mins followed by substrate addition measured after 360 mins by LC-MS/MS analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 355.39, ALogP 2.1, HBA 6, HBD 1, PSA 72.28, QED 0.54