lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: CQZYFTGZTQNFBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: JKKJNVZWKOURFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 376.85, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: AKTIZWAVQKASGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 388.86, ALogP 5.07, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): COCCNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: CPQINKSLOKLYSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 406.87, ALogP 4.56, HBA 5, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: WYRRPQWTIXERBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnco4)cccc3c3cnccc23)c1
InChIKey: RATNMNKEUJOIEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.8, ALogP 5.23, HBA 6, HBD 1, PSA 76.73, QED 0.44
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CC3)c3ccncc3c2c1
InChIKey: FCZYYBANBFQRMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.34, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CCC3)c3ccncc3c2c1
InChIKey: PFFNHXNHPCGMCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.37, ALogP 3.53, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CCCC3)c3ccncc3c2c1
InChIKey: QLQXQPDNKGTPIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.4, ALogP 3.92, HBA 5, HBD 2, PSA 79.38, QED 0.56
Compound (SMILES): OCCNc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: PKEFFRGRYXIQIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.33, ALogP 1.97, HBA 6, HBD 3, PSA 99.61, QED 0.5
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(N3CCCC3)c3ccncc3c2c1
InChIKey: GZPFCSWSXRQYKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 316.37, ALogP 3.17, HBA 5, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: SUWUBTVCKQZMPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.37, ALogP 4.31, HBA 5, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: GZUBPRPQRRXDTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.4, ALogP 4.32, HBA 6, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: OELDDGCIHZXELA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 368.4, ALogP 4.32, HBA 6, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: VHAIPPXUMKWXIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.4, ALogP 4.29, HBA 5, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): Clc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: KWTSXUHMAHLNMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): CN(c1ccccc1Cl)c1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: LHJWKHNEQQVHNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.85, ALogP 4.99, HBA 5, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): Fc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: AZWJVNNXHBOAKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: ZRPRPAYPNUQSQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: YZAAXAWPNUWNKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: KJZOQUBRACKVFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: KFBFNFWYBBFFDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.91, ALogP 4.37, HBA 7, HBD 2, PSA 113.52, QED 0.39
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: FWRFIFBHBDJVET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 456.82, ALogP 5.86, HBA 6, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5nnc[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1
InChIKey: QOXRIMBHHVXCFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.97, ALogP 4.72, HBA 7, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): CC(C)=CCc1cc(C(=O)/C=C/c2cccc(O)c2)c(O)cc1O
InChIKey: LJJSSJWLWFWWMA-VQHVLOKHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GST-tagged PKB/Akt1 incubated for 5 mins before eNOS substrate and ATP addition measured after 30 mins by kinase assay
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 324.38, ALogP 4.21, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)cc(=O)c2c1O
InChIKey: YWUVFGZTDLJVCR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GST-tagged PKB/Akt1 incubated for 5 mins before eNOS substrate and ATP addition measured after 30 mins by kinase assay
Measurement: IC50 = 54480 nM (pChEMBL 4.260000228881836)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: AFJYQKPCJLMHCC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GST-tagged PKB/Akt1 incubated for 5 mins before eNOS substrate and ATP addition measured after 30 mins by kinase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc(SCC(=O)NCc3cccs3)n2)c1
InChIKey: WJTLCESIEYJTCT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of GST-tagged PKB/Akt1 incubated for 5 mins before eNOS substrate and ATP addition measured after 30 mins by kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.48, ALogP 2.09, HBA 8, HBD 2, PSA 101.8, QED 0.6
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: LFYPPNJBUXJRMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) incubated for 40 mins by scintillation counting analysis
Measurement: IC50 = 0.978 nM (pChEMBL 9.010000228881836)
Descriptors: MW 456.53, ALogP 4.07, HBA 8, HBD 3, PSA 104.44, QED 0.32
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIKey: FBTYCJLUZUHXFF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase activity assessed as conversion of [3H]FPP to squalene
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.39, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccccc3)cc2)Sc2ccccc21
InChIKey: ZYLBGTMYOVOPCM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase activity assessed as conversion of [3H]FPP to squalene
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 333.46, ALogP 4.74, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CN1CC(c2ccc(-c3ccccc3)cc2)Oc2ccccc21
InChIKey: OJHFHFQRLRFUTR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase activity assessed as conversion of [3H]FPP to squalene
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 301.39, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN1CC(c2ccc(-c3ccccc3)cc2)Sc2ccccc21
InChIKey: CXGQMCZZQKYDAA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase activity assessed as conversion of [3H]FPP to squalene
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 317.46, ALogP 5.64, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)cc(=O)[nH]1
InChIKey: AFKWCGKAOQNLTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 420.54, ALogP 1.72, HBA 6, HBD 1, PSA 95.6, QED 0.73
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(F)c(=O)[nH]1
InChIKey: MMOIQVJIHPNAIU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis
Measurement: Kd = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 438.53, ALogP 1.86, HBA 6, HBD 1, PSA 95.6, QED 0.71
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(Cl)c(=O)[nH]1
InChIKey: HVJOKVUJWQTZFF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis
Measurement: Kd = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.98, ALogP 2.38, HBA 6, HBD 1, PSA 95.6, QED 0.69
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(Br)c(=O)[nH]1
InChIKey: QERPGINNBBVVSA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis
Measurement: Kd = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.43, ALogP 2.49, HBA 6, HBD 1, PSA 95.6, QED 0.63
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(I)c(=O)[nH]1
InChIKey: CLYYLXSJJMHCHN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to recombinant PDE5 catalytic domain (unknown origin) by ITC analysis
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 546.43, ALogP 2.33, HBA 6, HBD 1, PSA 95.6, QED 0.54
Compound (SMILES): CC(C)(C)CCNc1cc(NC2CCN(Cc3ccc(CO)o3)C2)ncn1
InChIKey: OJSZEXPISQGVRD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 373.5, ALogP 3.1, HBA 7, HBD 3, PSA 86.45, QED 0.66
Compound (SMILES): CN1CCN(c2cc(NC3Cc4ccccc4C3)ncn2)CC1
InChIKey: JCKICZLJBGDRFO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells after 90 mins by scintillation counting technique
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 309.42, ALogP 1.81, HBA 5, HBD 1, PSA 44.29, QED 0.94
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1
InChIKey: DLKAQKCVCFAVIS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CNC1CN(c2cc(NCC(C)(C)C)nc(N)n2)C1
InChIKey: DYHGRCCPOJIRHJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.75
Compound (SMILES): CNC1CN(c2cc(NCCC(C)(C)C)nc(N)n2)C1
InChIKey: SUCIUIKQEGHDNX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 278.4, ALogP 1.31, HBA 6, HBD 3, PSA 79.1, QED 0.75
Compound (SMILES): CNC1CN(c2cc(NCc3cccc(F)c3)nc(N)n2)C1
InChIKey: FYTAYYAHRNTWSO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.36, ALogP 1.22, HBA 6, HBD 3, PSA 79.1, QED 0.77
Compound (SMILES): CNC1CN(c2cc(N)nc(NCC3CC3)n2)C1
InChIKey: YXOUWCCLAZWGFC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 248.33, ALogP 0.29, HBA 6, HBD 3, PSA 79.1, QED 0.69
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Br)c(Br)c(Br)c2)c1N
InChIKey: BKTOWWDLXLXJLS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.92, ALogP 2.3, HBA 5, HBD 2, PSA 99.82, QED 0.7
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIKey: AQEQJTZWOYUESW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.57, ALogP 1.97, HBA 5, HBD 2, PSA 99.82, QED 0.84
Compound (SMILES): NC(=O)c1cn(Cc2cc(Br)c(Br)c(Br)c2)nn1
InChIKey: LFBACDLGCJVAMX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.9, ALogP 2.71, HBA 4, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): O=C(O)Cn1nnc(-c2cn(Cc3cc(Br)c(Br)c(Br)c3)nn2)n1
InChIKey: CQTWZHICLDACPY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 521.96, ALogP 2.35, HBA 8, HBD 1, PSA 111.61, QED 0.51
Compound (SMILES): O=C(O)Cn1nnc(-c2cn(CCc3cc(Br)c(Br)c(Br)c3)nn2)n1
InChIKey: BSPAMFCMXHBGMQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 535.98, ALogP 2.55, HBA 8, HBD 1, PSA 111.61, QED 0.48
Compound (SMILES): O=C(O)Cn1nnc(-c2cn(CCCc3cc(Br)c(Br)c(Br)c3)nn2)n1
InChIKey: ACTQREAHOJEUIV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 550.01, ALogP 2.94, HBA 8, HBD 1, PSA 111.61, QED 0.45
Compound (SMILES): O=C(O)CCc1nc(-c2cn(Cc3cc(Br)c(Br)c(Br)c3)nn2)no1
InChIKey: ZJYAQRMVSOSPQZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 535.98, ALogP 3.68, HBA 7, HBD 1, PSA 106.93, QED 0.48
Compound (SMILES): O=C(O)CCCc1nc(-c2cn(Cc3cc(Br)c(Br)c(Br)c3)nn2)no1
InChIKey: QHORJNCWOUICJC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 550.01, ALogP 4.07, HBA 7, HBD 1, PSA 106.93, QED 0.44
Compound (SMILES): O=C(O)CCCCc1nc(-c2cn(Cc3cc(Br)c(Br)c(Br)c3)nn2)no1
InChIKey: HHPFZWFIJGVJGX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 5246 nM (pChEMBL 5.28000020980835)
Descriptors: MW 564.03, ALogP 4.46, HBA 7, HBD 1, PSA 106.93, QED 0.32
Compound (SMILES): O=C(O)CCCCCc1nc(-c2cn(Cc3cc(Br)c(Br)c(Br)c3)nn2)no1
InChIKey: WFWUGEDHQMGWOT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 8319 nM (pChEMBL 5.079999923706055)
Descriptors: MW 578.06, ALogP 4.85, HBA 7, HBD 1, PSA 106.93, QED 0.29
Compound (SMILES): O=C(O)Cn1nnc(-c2ccc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)nn2)n1
InChIKey: JYJUGJGKESBTGO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 466.68, ALogP 2.48, HBA 10, HBD 1, PSA 137.39, QED 0.42
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)cn2)n1
InChIKey: QOYPHKCQCFZZPS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 600.03, ALogP 2.81, HBA 10, HBD 1, PSA 137.39, QED 0.33
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)nc2)n1
InChIKey: XNHBHEVSMBIKSS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.68, ALogP 2.48, HBA 10, HBD 1, PSA 137.39, QED 0.42
Compound (SMILES): O=C(O)Cn1nnc(-c2ccnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)c2)n1
InChIKey: ANDQBCBKLXPHQY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.69, ALogP 3.09, HBA 9, HBD 1, PSA 124.5, QED 0.43
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)ccn2)n1
InChIKey: WCDCUDSDKKLZNB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.69, ALogP 3.09, HBA 9, HBD 1, PSA 124.5, QED 0.43
Compound (SMILES): O=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)c2)n1
InChIKey: KFLRCBGJPSBTOG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 599.04, ALogP 3.41, HBA 9, HBD 1, PSA 124.5, QED 0.33
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)s2)n1
InChIKey: DHDAGMWGKYGOPO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.72, ALogP 3.15, HBA 10, HBD 1, PSA 124.5, QED 0.43
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)no2)n1
InChIKey: LJQRHSWVZIQKSQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD by rat microsomal assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 589, ALogP 3.01, HBA 10, HBD 1, PSA 137.64, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-n1cnc(C)c1
InChIKey: CMJQQIIRCOMFNI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 424.96, ALogP 5.94, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1cc(N(Cc2ccccc2)c2nc(C)c(Cc3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: IJCMEVCTKCCZMU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 515.08, ALogP 7.54, HBA 6, HBD 0, PSA 43.18, QED 0.21
Compound (SMILES): COc1cc(Nc2ncc(C(O)c3ccc(Cl)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: DTFPEQAXIJBRKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.93, ALogP 5.12, HBA 7, HBD 2, PSA 72.2, QED 0.45
Compound (SMILES): COc1cc(Nc2nc(C(C)(C)c3ccc(Cl)cc3)cs2)ccc1-n1cnc(C)c1
InChIKey: BLBGLDVPNBJPGY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.98, ALogP 6.37, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)cn1
InChIKey: IGZIDVMYUOUZCD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.52, ALogP 5.85, HBA 5, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2F)cn1
InChIKey: QYUHVBYDLCRTAW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.51, ALogP 5.99, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: VFSGAZRYSCNFDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 51.97, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2O)cn1
InChIKey: NMEDFVVNIWNBMW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.52, ALogP 5.55, HBA 6, HBD 2, PSA 62.97, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C#N)cn1
InChIKey: JKQKZAGRTPPFMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 411.53, ALogP 5.72, HBA 6, HBD 1, PSA 66.53, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C)cn1
InChIKey: SUEFYOULMNCZTE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 400.55, ALogP 6.16, HBA 5, HBD 1, PSA 42.74, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIKey: PFQWGJQJDPLXOG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 420.97, ALogP 6.5, HBA 5, HBD 1, PSA 42.74, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2C(F)(F)F)cn1
InChIKey: GXSBCRAZHCYUOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.52, ALogP 6.87, HBA 5, HBD 1, PSA 42.74, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)o1
InChIKey: RDTBCENVWRYVSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 417.53, ALogP 6.33, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nc(C)no1
InChIKey: BNPXUXWEQBYHQY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIKey: VGHUJEFEILOOKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.52, ALogP 5.72, HBA 7, HBD 1, PSA 73.07, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnn(C)c1
InChIKey: PYFJTKHXSSJANR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 416.55, ALogP 5.76, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1cnc(C)s1
InChIKey: VDFJAGJWYNXAEA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.6, ALogP 6.8, HBA 6, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1sc(C)nc1C
InChIKey: SDURVYPKHDBFKT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.63, ALogP 7.1, HBA 6, HBD 1, PSA 47.04, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1C#N
InChIKey: IEXQJJHEJSWUMW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 361.47, ALogP 5.24, HBA 5, HBD 1, PSA 57.94, QED 0.69
Compound (SMILES): Cc1ncc(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: SCADVQHRRKSBRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.51, ALogP 6.32, HBA 5, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): Cc1nc(C)c(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2)o1
InChIKey: MXADHTDBGAEFOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 401.54, ALogP 6.63, HBA 5, HBD 1, PSA 50.95, QED 0.42
Compound (SMILES): CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12
InChIKey: ZCGGXOWJUQLYTA-WMZOPIPTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.36, ALogP 1.84, HBA 6, HBD 1, PSA 104.55, QED 0.89
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1Cl
InChIKey: LIFFFTHJTYXQFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.85, ALogP 4.97, HBA 6, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: KXRZQMBZXHBNTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.39, ALogP 4.76, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Cc1ccc(F)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: MSUFNCHTJLZAPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.39, ALogP 4.76, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: ABUQYEHMIDSXIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): COc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: DSIUXAXVFGLHPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.39, ALogP 4.46, HBA 6, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: GESRYDOMZCMGNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: GIHUWFBQWLLTIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: PNQLIJJPVOBSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 430.44, ALogP 4.48, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: OZZCHQRAYPMEEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.49, ALogP 4.39, HBA 7, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: CZXVLEKLKBMPNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1cccc(OC)c1Cl)c1ccncc12
InChIKey: IUFOLPOPTPIBRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.85, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.5
Compound (SMILES): CCNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: FOPGQICEKPAAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.85, ALogP 4.93, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: QBGYLZQNONTKJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.87, ALogP 5.32, HBA 4, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): CC(C)CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: XLHVTKIMNYRMGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.9, ALogP 5.57, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc12
InChIKey: WSADVDPLODZOTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 332.34, ALogP 3.76, HBA 4, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc12
InChIKey: RCBCKGFUIXSXGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
InChIKey: WHSNSKLEZGKYLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.33, ALogP 3.9, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
InChIKey: AKOHJQLWPFONMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 30 uM [ATP]
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.36, ALogP 4.16, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21
InChIKey: BTHUBRJFQVQARS-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.5, ALogP 4.23, HBA 6, HBD 1, PSA 81, QED 0.47
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)Nc2cccc(CC(=O)O)c2)c1C
InChIKey: HSPRFDKYYWATOH-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: KDQQDGQGYXWECN-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: BTRINOSIFKLWFT-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.53, ALogP 4.46, HBA 5, HBD 2, PSA 88.1, QED 0.54