lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: NCGAWJMJSZBSLI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.54, ALogP 4.58, HBA 5, HBD 2, PSA 108.6, QED 0.7
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: KWLXMAXTGKZBPW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 466.59, ALogP 5.27, HBA 5, HBD 2, PSA 97.7, QED 0.52
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCO)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: QPSVRPUGGFUWCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.53, ALogP 3.66, HBA 5, HBD 3, PSA 105.04, QED 0.66
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(CO)CO)CC3)cc2C2=CCCCC2)n1
InChIKey: IIYSPOQOLUOWON-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.56, ALogP 3.02, HBA 6, HBD 4, PSA 125.27, QED 0.51
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)n1
InChIKey: WFLCXRISIXFCBZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.53, ALogP 3.16, HBA 5, HBD 3, PSA 127.9, QED 0.65
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CC(=O)O)CC3)cc2C2=CCCCC2)n1
InChIKey: NYKFOPZIAYDJHT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.51, ALogP 3.76, HBA 5, HBD 3, PSA 122.11, QED 0.64
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cccnc4)CC3)cc2C2=CCCCC2)n1
InChIKey: PSWOVPWZYVUKKW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 480.57, ALogP 4.91, HBA 5, HBD 2, PSA 114.77, QED 0.54
Compound (SMILES): O=C1NC(=O)c2cc(SCc3ccccc3)ccc21
InChIKey: HMSFMDLHJBHOPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.32, ALogP 2.86, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1NC(=O)c2cc(SCc3ccc(Cl)cc3)ccc21
InChIKey: VYULTJIOEVZCSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.77, ALogP 3.52, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): O=C1NC(=O)c2cc(SCc3ccc(Br)cc3)ccc21
InChIKey: VWQLWWBXGIQDME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.22, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc(SCc3ccc(F)cc3)ccc21
InChIKey: AOGCOHJURUZUAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 287.31, ALogP 3, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): COc1ccc(CSc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: YSGUUOXLOOVUTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 299.35, ALogP 2.87, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): O=C1NC(=O)c2cc(Sc3ccccc3)ccc21
InChIKey: MTDTVBKMGPNHPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 255.3, ALogP 2.72, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C1NC(=O)c2cc(Sc3ccc(Cl)cc3)ccc21
InChIKey: HOXHQAVXZJNVOC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 289.74, ALogP 3.37, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(Sc3ccc(Br)cc3)ccc21
InChIKey: FSOYZTUZZDTYFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 334.19, ALogP 3.48, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(SCCc3ccccc3)ccc21
InChIKey: LYRVBHRAOSHOJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.35, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1NC(=O)c2cc(SC3CCCCC3)ccc21
InChIKey: LKPIFWUZZXRCDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 261.35, ALogP 3, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(C)CCSc1ccc2c(c1)C(=O)NC2=O
InChIKey: NIQXPLGZTIPJKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 249.34, ALogP 2.71, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc21
InChIKey: JLDYIPLIAROYMO-CCDWMCETSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 452.64, ALogP 4.58, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Oc2sc(CC(C)(C)C)cc21
InChIKey: YLIBYDKWVPKMKX-OCESARCHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 458.67, ALogP 4.64, HBA 5, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2oc(CC(C)(C)C)nc21
InChIKey: DYIGGBRCCOVEFU-SIGULFFNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.62, ALogP 3.97, HBA 5, HBD 3, PSA 87.39, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2[nH]c(CC(C)(C)C)nc21
InChIKey: TXOQWIUPZLATHK-PWKISDLSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.63, ALogP 3.71, HBA 4, HBD 4, PSA 90.04, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2nn(CC(C)(C)C)cc21
InChIKey: RUVGZLLBYDXKFE-RRUPDEEPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.63, ALogP 3.64, HBA 5, HBD 3, PSA 79.18, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIKey: PISWYTCLVHPEEE-WPFOTENUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.61, ALogP 3.25, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIKey: PISWYTCLVHPEEE-WMTXJRDZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.61, ALogP 3.25, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cn2nc(CC(C)(C)C)cc21
InChIKey: YYAXFDUSWODWGA-WPFOTENUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK cells expressing APP Swedish mutant assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 440.63, ALogP 3.64, HBA 5, HBD 3, PSA 79.18, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIKey: WZKZELUAEMFHMD-VXKWHMMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Eu-EVNLDAEFK as substrate incubated for 30 mins prior to substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.59, ALogP 3.46, HBA 5, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: DGRXKDFFRATIOS-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 396.47, ALogP 4.24, HBA 7, HBD 0, PSA 82.29, QED 0.36
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(F)cc1
InChIKey: YNUFOGDPXFIWLJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 358.35, ALogP 3.08, HBA 7, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: GVACLVFDIXNKMD-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 473.53, ALogP 2.73, HBA 9, HBD 0, PSA 119.67, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1C
InChIKey: ZBVDNXKCNOVTRW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 368.41, ALogP 3.56, HBA 7, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: OHZCKIMXQCHDBC-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 419.8, ALogP 3.5, HBA 9, HBD 0, PSA 125.43, QED 0.19
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: CVGXGMFNRHYEOK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 419.8, ALogP 3.5, HBA 9, HBD 0, PSA 125.43, QED 0.19
Compound (SMILES): Cc1c(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cccc1[N+](=O)[O-]
InChIKey: YKYQOPGVWFYDHT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 399.38, ALogP 3.16, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(-c2ccccc2)cc1
InChIKey: KDWWUDFITPYSKR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 416.46, ALogP 4.61, HBA 7, HBD 0, PSA 82.29, QED 0.26
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: RPQJKEAUBOUYRC-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 475.55, ALogP 2.97, HBA 9, HBD 0, PSA 119.67, QED 0.26
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: GCLVKADURYAHTP-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 487.56, ALogP 3.12, HBA 9, HBD 0, PSA 119.67, QED 0.28
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IRUXECKCTXXIAQ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 489.53, ALogP 1.96, HBA 10, HBD 0, PSA 128.9, QED 0.28
Compound (SMILES): COc1cc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)c([N+](=O)[O-])cc1OC
InChIKey: BJZYCHKZQGDNSB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 445.41, ALogP 2.87, HBA 11, HBD 0, PSA 143.89, QED 0.17
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)co2)n1
InChIKey: FMDSBLVNALNUMA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 413.41, ALogP 3.47, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIKey: IPLKFZWQKYAKAU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 399.38, ALogP 3.16, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3)co2)n1
InChIKey: OQGZHUFXDMTGPI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 388.83, ALogP 3.9, HBA 7, HBD 0, PSA 82.29, QED 0.37
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1
InChIKey: UMKSGEWGYQSSMF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 399.38, ALogP 3.16, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C#N)cc3)co2)n1
InChIKey: DMHSYFVBDUAXLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 379.4, ALogP 3.12, HBA 8, HBD 0, PSA 106.08, QED 0.38
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)n1
InChIKey: KWYOZUCWUZONFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 422.38, ALogP 4.27, HBA 7, HBD 0, PSA 82.29, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)cc1
InChIKey: HUEHDGRMUXYTPD-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 368.41, ALogP 3.56, HBA 7, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)cc1
InChIKey: DJVWNJGZKGYOTJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 384.41, ALogP 3.26, HBA 8, HBD 0, PSA 91.52, QED 0.36
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(F)cc3)co2)n1
InChIKey: JEWTWBDJGAJPAB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 372.38, ALogP 3.39, HBA 7, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3[N+](=O)[O-])co2)n1
InChIKey: XPUJVJFPFVTSBO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 433.83, ALogP 3.81, HBA 9, HBD 0, PSA 125.43, QED 0.19
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3Cl)co2)n1
InChIKey: JTSZWZYKKWYLHY-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 388.83, ALogP 3.9, HBA 7, HBD 0, PSA 82.29, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)c1
InChIKey: JKPQNHYPZSOIBD-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 384.41, ALogP 3.26, HBA 8, HBD 0, PSA 91.52, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)c1
InChIKey: KXTWUCNBJLDRHW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 368.41, ALogP 3.56, HBA 7, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc(Cl)c3)co2)n1
InChIKey: RSJUVUUXFGNOHH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 388.83, ALogP 3.9, HBA 7, HBD 0, PSA 82.29, QED 0.37
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3C)co2)n1
InChIKey: QZKVNXXOESXTSG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 368.41, ALogP 3.56, HBA 7, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)[C@H](O)CO)CC3)cc2C2=CCCCC2)n1
InChIKey: USCISWISWCWWPX-JOCHJYFZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.54, ALogP 2.55, HBA 6, HBD 4, PSA 142.34, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CNCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: UFIPENMOPMVCOL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 476.58, ALogP 2.78, HBA 6, HBD 4, PSA 134.14, QED 0.43
Compound (SMILES): CN(CCO)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: JJZWAMOLUCACLS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 490.61, ALogP 3.12, HBA 6, HBD 3, PSA 125.35, QED 0.52
Compound (SMILES): CS(=O)(=O)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: AOPYRPVBZZQJMJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 495.61, ALogP 3.24, HBA 6, HBD 2, PSA 136.02, QED 0.63
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc[n+]([O-])c4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZKTXNDLMIQBAIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 496.57, ALogP 4.14, HBA 5, HBD 2, PSA 128.82, QED 0.41
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cc[n+]([O-])cc4)CC3)cc2C2=CCCCC2)n1
InChIKey: AADUJBXZMSDOOW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.57, ALogP 4.14, HBA 5, HBD 2, PSA 128.82, QED 0.41
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4c[nH]cn4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZDZWIYNKACEWQC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 483.58, ALogP 4.16, HBA 5, HBD 3, PSA 130.56, QED 0.48
Compound (SMILES): Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4nc(C#N)c[nH]4)c(C4=CCCCC4)c3)CC2)c1
InChIKey: YVQZJJDQRBMAQM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.6, ALogP 4.17, HBA 6, HBD 2, PSA 119.7, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2C2=CCCCC2)n1
InChIKey: BJMQKWRHLJKHOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cccnc4)CC3)cc2C2=CCCCC2)n1
InChIKey: SLAJWIKQRQPMOS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1
InChIKey: ZSVFWIDDNJEWEB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 494.6, ALogP 4.83, HBA 5, HBD 2, PSA 114.77, QED 0.51
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CCN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: KMNMIWIJQSLPMT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 516.65, ALogP 3.92, HBA 6, HBD 2, PSA 114.35, QED 0.58
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CN4CCOCC4)CC3)cc2C2=CCCCC2)n1
InChIKey: YEEBLJFZYXYIOQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.62, ALogP 3.53, HBA 6, HBD 2, PSA 114.35, QED 0.62
Compound (SMILES): CC(C)(N)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: DEPRXLRJLFPMSV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.61, ALogP 4.32, HBA 5, HBD 3, PSA 127.9, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: GTTVVDKDTQATHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.58, ALogP 3.93, HBA 5, HBD 3, PSA 127.9, QED 0.62
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)NCCO)CC3)cc2C2=CCCCC2)n1
InChIKey: SWPGDCRPXQMSIA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.55, ALogP 3.37, HBA 5, HBD 4, PSA 134.14, QED 0.52
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(N)=O)CC3)cc2C2=CCCCC2)n1
InChIKey: MNQDGSQOILXNDX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 3.75, HBA 4, HBD 3, PSA 127.9, QED 0.7
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: SROGOWNMLSQNBQ-ZLWBCAQCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1181.35
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4ccc(C)s4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1ccc(C)s1
InChIKey: YRYQHOUDYAAXOD-FVWVOGBMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1105.21
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)C4CCCCC4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)C1CCCCC1
InChIKey: VUVSVBSYRWISSK-QRQFRSKWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1077.19
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)C4CCC4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C(C)C)cc2)C(=O)O)ccc1OC(=O)C1CCC1
InChIKey: NTIQRZKBJXSYTG-OKSULDPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 961.03, ALogP 6.69, HBA 12, HBD 6, PSA 262.06, QED 0.04
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(OC(F)(F)F)cc3)co2)n1
InChIKey: DWTZTHUDSGESGU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 438.38, ALogP 4.15, HBA 8, HBD 0, PSA 91.52, QED 0.32
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc(C#N)c3)co2)n1
InChIKey: XCBTUXQEOIUZQC-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 379.4, ALogP 3.12, HBA 8, HBD 0, PSA 106.08, QED 0.38
Compound (SMILES): O=c1cc(CSc2ccccc2)occ1O
InChIKey: HOVLWGFSEOFXSR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 234.28, ALogP 2.64, HBA 4, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): O=c1cc(CSc2ccc(F)cc2)occ1O
InChIKey: AJMZFXUDUORRMI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 252.27, ALogP 2.78, HBA 4, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=c1cc(CSc2ncccn2)occ1O
InChIKey: RIGMECGKVLFSIH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 236.25, ALogP 1.43, HBA 6, HBD 1, PSA 76.22, QED 0.64
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(O)co2)n1
InChIKey: SJVAUDRACVUKKW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 250.28, ALogP 1.74, HBA 6, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(O)co2)n1
InChIKey: IUIIGWGRBUSMCR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 264.31, ALogP 2.04, HBA 6, HBD 1, PSA 76.22, QED 0.68
Compound (SMILES): COc1ccc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)cc1
InChIKey: RNFPCXMYWPXGJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 447.85, ALogP 4.72, HBA 8, HBD 0, PSA 108.88, QED 0.22
Compound (SMILES): O=C(Oc1coc(CSc2ccc(OC(F)(F)F)cc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JFPVLLOAGVVRKH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 501.82, ALogP 5.61, HBA 8, HBD 0, PSA 108.88, QED 0.18
Compound (SMILES): O=C(Oc1coc(CSc2ccc(Cl)cc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IAEQENPWBYQOJA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 452.27, ALogP 5.37, HBA 7, HBD 0, PSA 99.65, QED 0.21
Compound (SMILES): Cc1ccc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)cc1
InChIKey: WQENELGYPMNPMO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 431.85, ALogP 5.02, HBA 7, HBD 0, PSA 99.65, QED 0.23
Compound (SMILES): O=C(Oc1coc(CSc2ccccc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: MCLMHKJKORVGTP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 417.83, ALogP 4.71, HBA 7, HBD 0, PSA 99.65, QED 0.25
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OCc3ccccc3)co2)n1
InChIKey: HOYLRFRDUCXCIF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 340.4, ALogP 3.61, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OCc3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIKey: KADZGNUFQSBIHM-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 419.85, ALogP 4.17, HBA 8, HBD 0, PSA 108.36, QED 0.24
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)C(C)(C)C)co2)n1
InChIKey: YCAILNUBUQEBFC-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 334.4, ALogP 2.98, HBA 7, HBD 0, PSA 82.29, QED 0.48
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)C(C)C)co2)n1
InChIKey: YBHYSXBLLCPPAW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 320.37, ALogP 2.59, HBA 7, HBD 0, PSA 82.29, QED 0.48
Compound (SMILES): CC(=O)Oc1coc(CSc2nccc(C)n2)cc1=O
InChIKey: RGCQEGPWMROZLF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 292.32, ALogP 1.96, HBA 7, HBD 0, PSA 82.29, QED 0.48
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OS(=O)(=O)c3ccccc3)co2)n1
InChIKey: BAQOXYVLSPRIFX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 404.47, ALogP 3.11, HBA 8, HBD 0, PSA 99.36, QED 0.35
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)co2)n1
InChIKey: FLZDAHOTPDAHJF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 449.47, ALogP 3.01, HBA 10, HBD 0, PSA 142.5, QED 0.17
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(NC(=O)c3ccccc3)co2)n1
InChIKey: XGNQOORWHSAYSD-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 353.4, ALogP 3.28, HBA 6, HBD 1, PSA 85.09, QED 0.56
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(NC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1
InChIKey: DLWMOBFAFNGQSC-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 398.4, ALogP 3.19, HBA 8, HBD 1, PSA 128.23, QED 0.29
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccsc3)co2)n1
InChIKey: MAQKMKOOSQNASF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 360.42, ALogP 3.31, HBA 8, HBD 0, PSA 82.29, QED 0.39
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])o3)co2)n1
InChIKey: WCBHRNBEFFINST-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 389.35, ALogP 2.75, HBA 10, HBD 0, PSA 138.57, QED 0.2
Compound (SMILES): Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cnco3)co2)n1
InChIKey: ACOHLBJMHFMESU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 345.34, ALogP 2.24, HBA 9, HBD 0, PSA 108.32, QED 0.39
Compound (SMILES): Cc1ccnc(S(=O)(=O)Cc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIKey: DFOSJWCBIGVTNN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 465.83, ALogP 2.49, HBA 10, HBD 0, PSA 159.57, QED 0.23
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1
InChIKey: VVIRDCICRLSIRB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 340.36, ALogP 2.94, HBA 7, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GWGIXWHWNOECCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 419.8, ALogP 3.5, HBA 9, HBD 0, PSA 125.43, QED 0.19