lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIKey: AYAXVQBKPXNVMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.52, ALogP 2.72, HBA 7, HBD 2, PSA 73.39, QED 0.69
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2=O)n1
InChIKey: AGTFRKAFDLLYOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.5, ALogP 2.36, HBA 7, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of human TSSK2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.52, ALogP 2.37, HBA 8, HBD 2, PSA 99.69, QED 0.62
Compound (SMILES): Fc1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: FGKASUJLZFPRBA-SOFGYWHQSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.31, ALogP 3.82, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Fc1cccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: DNFXSQKWKWOPFM-QPJJXVBHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 324.31, ALogP 3.82, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Fc1ccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: OBWMGINOLKBRDS-FPYGCLRLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.31, ALogP 3.82, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Clc1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: YTROZPGZMOMQSR-SOFGYWHQSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 4.33, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Clc1ccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: FPADTPVYUWRHCI-FPYGCLRLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.77, ALogP 4.33, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Brc1ccccc1/C=C/c1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: TXQYUAFJACTSLF-SOFGYWHQSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.22, ALogP 4.44, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): Brc1cccc(/C=C/c2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: FXYKNQQGXRTHKG-QPJJXVBHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 (unknown origin) after 4 hrs
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 385.22, ALogP 4.44, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CCO)c2)cc1
InChIKey: ZHICBDBPGQQRHC-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.45, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1ccc(COc2ccc(-c3ccccc3)cc2)o1
InChIKey: VTRDTDHQGGTYQU-FQEVSTJZSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.42, ALogP 4.21, HBA 4, HBD 1, PSA 79.98, QED 0.68
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)cc1
InChIKey: DMZAQSNZHAMCAT-QHCPKHFHSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.47, ALogP 4.91, HBA 4, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(=O)O)c2)cc1
InChIKey: AZXJXLJQZPZJPC-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.43, ALogP 4.38, HBA 4, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(O)O)c2)cc1
InChIKey: ZZZFSHABFILBGC-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 443.45, ALogP 3.6, HBA 5, HBD 2, PSA 79.23, QED 0.52
Compound (SMILES): O=c1o[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc12
InChIKey: YDIUCHIYCFBPNC-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.31, ALogP 4.78, HBA 3, HBD 1, PSA 55.23, QED 0.53
Compound (SMILES): Cn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc2c1=O
InChIKey: MAHFCXHYMWHYNQ-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 384.36, ALogP 4.53, HBA 3, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C)[nH]c23)cc1
InChIKey: RQVGGDNYFKCMFU-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.39, ALogP 4.7, HBA 3, HBD 1, PSA 47.02, QED 0.56
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C)[nH]c23)cc1
InChIKey: DMLIRYZFFKGTRV-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 396.39, ALogP 4.4, HBA 4, HBD 1, PSA 56.25, QED 0.54
Compound (SMILES): COCCn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc2c1=O
InChIKey: OQFVRWFGGVKQKD-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.41, ALogP 4.64, HBA 4, HBD 1, PSA 56.25, QED 0.44
Compound (SMILES): COCCn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cccc2c1=O
InChIKey: QMIFVVQQWBUTSF-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.45, ALogP 4.51, HBA 5, HBD 1, PSA 65.48, QED 0.44
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4F)cc3)c2[nH]n1-c1cccnc1
InChIKey: PLNUBBSZNKYZNF-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.42, ALogP 5.38, HBA 4, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4Cl)cc3)c2[nH]n1-c1cccnc1
InChIKey: NIKIAEAUJROYFP-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 463.87, ALogP 5.89, HBA 4, HBD 1, PSA 59.91, QED 0.33
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1
InChIKey: YHHCWMFXAPBEKN-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 476.45, ALogP 5.99, HBA 4, HBD 1, PSA 56.25, QED 0.33
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(-c4ccc(F)cc4)[nH]c23)cc1
InChIKey: HPNQFEIMSRHWJK-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 460.46, ALogP 6.29, HBA 3, HBD 1, PSA 47.02, QED 0.34
Compound (SMILES): O=C(O)Cn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc2c1=O
InChIKey: HLQPLZKPJCTVRX-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.37, ALogP 4.08, HBA 4, HBD 2, PSA 84.32, QED 0.45
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(CC(=O)O)[nH]c23)cc1
InChIKey: OIWDPSUMEGIMMM-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.4, ALogP 4.25, HBA 4, HBD 2, PSA 84.32, QED 0.48
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(CC(=O)O)[nH]c23)cc1
InChIKey: PDVZJQALXRERNL-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.4, ALogP 3.95, HBA 5, HBD 2, PSA 93.55, QED 0.45
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4F)cc3)c2[nH]n1CCO
InChIKey: VXTOHGSPKNPZOC-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.38, ALogP 3.99, HBA 4, HBD 2, PSA 67.25, QED 0.47
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4F)cc3)c2[nH]n1C[C@H](O)CO
InChIKey: VGSHFMIXGCSXBM-HNNXBMFYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.41, ALogP 3.35, HBA 5, HBD 3, PSA 87.48, QED 0.38
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4Cl)cc3)c2[nH]n1C[C@H](O)CO
InChIKey: LIKBHRPBGKYDJE-HNNXBMFYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.86, ALogP 3.86, HBA 5, HBD 3, PSA 87.48, QED 0.37
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@H](O)CO)[nH]c23)cc1
InChIKey: WICFJQROPCMSKD-KRWDZBQOSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 440.45, ALogP 3.52, HBA 5, HBD 3, PSA 87.48, QED 0.41
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@H](O)CO)[nH]c23)cc1
InChIKey: NRDJLBSSVZLBQY-INIZCTEOSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.45, ALogP 3.22, HBA 6, HBD 3, PSA 96.71, QED 0.38
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4F)cc3)c2[nH]n1C[C@@H](O)CO
InChIKey: VGSHFMIXGCSXBM-OAHLLOKOSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 444.41, ALogP 3.35, HBA 5, HBD 3, PSA 87.48, QED 0.38
Compound (SMILES): O=c1c2cccc(COc3ccc(-c4cc(F)c(F)cc4Cl)cc3)c2[nH]n1C[C@@H](O)CO
InChIKey: LIKBHRPBGKYDJE-OAHLLOKOSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.86, ALogP 3.86, HBA 5, HBD 3, PSA 87.48, QED 0.37
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@@H](O)CO)[nH]c23)cc1
InChIKey: WICFJQROPCMSKD-QGZVFWFLSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.45, ALogP 3.52, HBA 5, HBD 3, PSA 87.48, QED 0.41
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@@H](O)CO)[nH]c23)cc1
InChIKey: NRDJLBSSVZLBQY-MRXNPFEDSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Activation of human recombinant muscle GYS1 expressed in insect sf9 cells using glycogen and UDP-glucose as substrates by spectrophotometry
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.45, ALogP 3.22, HBA 6, HBD 3, PSA 96.71, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(O)cc1CCCC[C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O1
InChIKey: CEKRSAHOOABOIH-SRNYKQFGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 547.65, ALogP 3.75, HBA 9, HBD 3, PSA 140.62, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)cc1O
InChIKey: VBVNCTKBGHFPHV-CEMXZPMNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 547.65, ALogP 3.75, HBA 9, HBD 3, PSA 140.62, QED 0.26
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4Br)O[C@@]1(C3)O2
InChIKey: XAVHENBENCIKCO-DAACTFMNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 569.49, ALogP 4.56, HBA 8, HBD 2, PSA 111.52, QED 0.38
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)c(Br)cc4Br)O[C@@]1(C3)O2
InChIKey: GUKVSTYFEZYGOC-CMAASPMFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 648.39, ALogP 5.32, HBA 8, HBD 2, PSA 111.52, QED 0.32
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4c(Br)cc(Br)c(O)c4Br)O[C@@]1(C3)O2
InChIKey: BJGWWCQYDASCGW-PIZKIHOPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 727.28, ALogP 6.08, HBA 8, HBD 2, PSA 111.52, QED 0.27
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccc(I)c(O)c4)O[C@@]1(C3)O2
InChIKey: VBROMDNWBHHGHB-HBCDKKEGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 616.49, ALogP 4.4, HBA 8, HBD 2, PSA 111.52, QED 0.28
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc(O)ccc4I)O[C@@]1(C3)O2
InChIKey: ZAYHCVRWWOVPAS-DAACTFMNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.49, ALogP 4.4, HBA 8, HBD 2, PSA 111.52, QED 0.28
Compound (SMILES): COc1cccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)c1
InChIKey: VHDAXIULHUBAGB-PCQQEBMQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1A domain peptide (unknown origin)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.62, ALogP 4.1, HBA 8, HBD 1, PSA 100.52, QED 0.44
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(F)c1
InChIKey: MKDCJQHBHVASHQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 393.43, ALogP 2.86, HBA 8, HBD 0, PSA 73.37, QED 0.53
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C)c1
InChIKey: MRBSHEHZGHRREW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 389.46, ALogP 3.03, HBA 8, HBD 0, PSA 73.37, QED 0.53
Compound (SMILES): COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(F)c1F
InChIKey: VHHPCGFDBOEVKQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 411.42, ALogP 3, HBA 8, HBD 0, PSA 73.37, QED 0.51
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12
InChIKey: NXNPDXUSIAPGFQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.4, ALogP 3.68, HBA 7, HBD 0, PSA 64.14, QED 0.46
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1c(-c2nc(C)n3ncnc(N4CC(F)C4)c23)cnn1C
InChIKey: UFBFYHOSKPTZDW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.42, ALogP 3.69, HBA 8, HBD 0, PSA 73.37, QED 0.43
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(Cl)cc2F)c2c(N3CC(F)C3)ncnn12
InChIKey: VCXMTDDYFFTSOD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 415.84, ALogP 3.45, HBA 7, HBD 0, PSA 64.14, QED 0.51
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: SHAVEYUXRBIMLA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A expressed in Sf21 cells using [3H]-cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.41, ALogP 3.66, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): N#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1
InChIKey: GQSSFCHTFUVDRF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 39.92, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2cccnc2)Cc2ccc(C#N)s2)cc1
InChIKey: CXIVQKSVSIGZOL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.46, ALogP 4.23, HBA 5, HBD 0, PSA 49.15, QED 0.64
Compound (SMILES): N#Cc1ccc(CN(Cc2cccnc2)Cc2cc(F)ccc2F)s1
InChIKey: GNFKZGIDRXSAFM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.41, ALogP 4.5, HBA 4, HBD 0, PSA 39.92, QED 0.65
Compound (SMILES): N#Cc1ccc(CN(Cc2cccnc2)Cc2ccccc2F)s1
InChIKey: FGYJCWSLTATFCE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 337.42, ALogP 4.36, HBA 4, HBD 0, PSA 39.92, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: NXCSEAQOKPSNJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 421.35, ALogP 6.47, HBA 4, HBD 0, PSA 46.38, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)s1
InChIKey: DLEMDJVIUAYIGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.88, ALogP 5.51, HBA 4, HBD 0, PSA 46.38, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccccc2F)s1
InChIKey: SBLDDVHMLHTLIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.87, ALogP 5.65, HBA 4, HBD 0, PSA 46.38, QED 0.39
Compound (SMILES): CC(C)CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: HNIOGTOITSTWDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.89, ALogP 5.36, HBA 4, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIKey: GPXSEELAIGXJPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.87, ALogP 4.91, HBA 5, HBD 0, PSA 59.27, QED 0.44
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: QIDKEELAOWOGNZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.45, ALogP 4.56, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1
InChIKey: HTLMWVUYXHRUOF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 4.39, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): Cc1ccccc1CN(Cc1cccnc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: RWBAYEUSFBJYRS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 4.56, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): Cc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIKey: JOJCLYLKLVXDAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 4.56, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): COc1ccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: NBIUTIDTHURFLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 369.45, ALogP 4.26, HBA 6, HBD 0, PSA 68.5, QED 0.44
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIKey: HILBXRGUWHTHDT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 4.26, HBA 6, HBD 0, PSA 68.5, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2cccnc2)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: AVPPPQDKNZZMDL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.42, ALogP 5.27, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIKey: SACITMCCQMEMDI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.88, ALogP 4.87, HBA 4, HBD 0, PSA 39.92, QED 0.63
Compound (SMILES): Cc1sc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1Br
InChIKey: IWEQDFSDDZVNJO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 421.79, ALogP 6.07, HBA 3, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2cc3ccccc3s2)cc1
InChIKey: XRRLEKAXXXFSNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.93, ALogP 6.15, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2sccc2-n2cccc2)cc1
InChIKey: MOUANSCJHIBIRY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.94, ALogP 5.79, HBA 4, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2nccs2)cc1
InChIKey: KXQYVPUPJCXUCQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.86, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2ncc[nH]2)cc1
InChIKey: AOEIUIYPTSJOIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.8, ALogP 3.66, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1
InChIKey: ANYBJMHRYDQOJI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.42, ALogP 4.36, HBA 4, HBD 0, PSA 39.92, QED 0.67
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: VLKXZOWBFZWQCO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407, ALogP 5.28, HBA 4, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)cc1
InChIKey: NHVKSDMVCUUQNU-SSZFMOIBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.48, ALogP 1.33, HBA 6, HBD 1, PSA 59.38, QED 0.82
Compound (SMILES): CN(Cc1ccccc1NC(=O)/C=C/c1cnn(-c2ccccc2)c1)C1CCCCC1
InChIKey: LYDMAPBRYYUUGQ-WUKNDPDISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 414.55, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CCN1CCCC1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21
InChIKey: RWUXXIGECWEONS-HMAPJEAMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.56, ALogP 3.91, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(-n2ccc3ccccc32)s1
InChIKey: KVRGAKSOTZGEFE-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.49, ALogP 3.91, HBA 4, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)NCCN4CCCCCC4)sc3c2c1
InChIKey: WJKSRLPDBCLPGP-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.52, ALogP 3.66, HBA 4, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1
InChIKey: GCCOXQUZKDQPAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.49, ALogP 2.54, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
InChIKey: NJMCPVDHDBTTBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.5, ALogP 2.82, HBA 8, HBD 4, PSA 110.86, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCNCC3)cs1)C2
InChIKey: QXEAJRBXUFKBOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.53, ALogP 3.11, HBA 7, HBD 2, PSA 86.8, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc(C)cc3N3CCNCC3)cs1)C2
InChIKey: ZYULPKVFAYVWGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.55, ALogP 2.68, HBA 8, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cncnc3N3CCNCC3)cs1)C2
InChIKey: ZLJKDNRLQXCYTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.51, ALogP 1.76, HBA 9, HBD 2, PSA 112.58, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccnnc3N3CCNCC3)cs1)C2
InChIKey: AJGNVHJVHSQDEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.51, ALogP 1.76, HBA 9, HBD 2, PSA 112.58, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc4ccccc4c3N3CCNCC3)cs1)C2
InChIKey: VLYMYJMHIBLBFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500.58, ALogP 3.52, HBA 8, HBD 2, PSA 99.69, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2ccccc2)n1
InChIKey: GOHJKCRHNWMRCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 379.49, ALogP 3.55, HBA 6, HBD 3, PSA 69.29, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(NCc2ccccc2)n1
InChIKey: ZGVXYQMJVRHWPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.52, ALogP 3.42, HBA 6, HBD 3, PSA 69.29, QED 0.6
Compound (SMILES): CN(c1ccccc1)c1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIKey: KVWPVNNATUQLIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.52, ALogP 3.57, HBA 6, HBD 2, PSA 60.5, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)c1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1
InChIKey: JCSANXDUBXNHFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.54, ALogP 3.44, HBA 6, HBD 2, PSA 60.5, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCCc3ccccc32)n1
InChIKey: LWYXHZSLSYHCJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.55, ALogP 3.89, HBA 6, HBD 2, PSA 60.5, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3ccccc3C2)n1
InChIKey: MJNWMUPXKIPHGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.55, ALogP 3.37, HBA 6, HBD 2, PSA 60.5, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3c(F)ccc(F)c3C2)n1
InChIKey: XNHQSGPQVVNPEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 455.53, ALogP 3.65, HBA 6, HBD 2, PSA 60.5, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3[nH]cnc3C2)n1
InChIKey: ODJGVAOHUSSOCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.52, ALogP 2.09, HBA 7, HBD 3, PSA 89.18, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)CC2
InChIKey: OTABZOWMJLMBHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.61, ALogP 3.38, HBA 8, HBD 2, PSA 78.96, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3sccc3C2)n1
InChIKey: SVOAPWIJSMZHDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.58, ALogP 3.43, HBA 7, HBD 2, PSA 60.5, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIKey: CKHGPVKZNGZVBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.53, ALogP 3.33, HBA 6, HBD 2, PSA 60.5, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(NC2Cc3ccccc3C2)n1
InChIKey: AGSKKRKSYQKBTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.55, ALogP 3.38, HBA 6, HBD 3, PSA 69.29, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccncc3C2)n1
InChIKey: BLCNSEHILFIFIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.52, ALogP 2.72, HBA 7, HBD 2, PSA 73.39, QED 0.69
Compound (SMILES): Cc1ncc2c(n1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2
InChIKey: HWRQLNDQFOSMIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 421.53, ALogP 2.42, HBA 8, HBD 2, PSA 86.28, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3cn[nH]c3C2)n1
InChIKey: WYXLJUGPOFKWSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.49, ALogP 2.05, HBA 7, HBD 3, PSA 89.18, QED 0.63
Compound (SMILES): Cc1nc2c(s1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2
InChIKey: SUBDBUFPZAZATC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.57, ALogP 3.09, HBA 8, HBD 2, PSA 73.39, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2ccnc2)n1
InChIKey: LXPMMNROMBQULH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.44, ALogP 1.99, HBA 7, HBD 2, PSA 75.08, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2cccn2)n1
InChIKey: RDDHQIXOSCCFSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.44, ALogP 1.99, HBA 7, HBD 2, PSA 75.08, QED 0.75