lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: KBXPMIOIACOIOC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus NS5/RNA-dependent RNA polymerase
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: AUWNCJRMQWENSU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 6631.2 nM (pChEMBL 5.179999828338623)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O
InChIKey: IEJPMWKHSOLTHK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.6, ALogP 5.78, HBA 8, HBD 4, PSA 149.2, QED 0.22
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from wild-type human CCK1R at allosteric site expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B S282T mutant in HCV genotype 1b replicon expressed in human HuH7 cells after 72 hrs by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-BDZ-2] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of aurora C
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using ketoconazole as substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R N2.61T mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using sulfaphenazole as substrate
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R T3.28V, T3.29S mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: High affinity immunoglobulin gamma Fc receptor I (SINGLE PROTEIN), Homo sapiens
UniProt: P12314
Assay: Inhibition of IGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using alpha-naphthoflavone as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R I6.51V, F6.52Y mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using quinidine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R T2.61N mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 64.26 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R V3.28T, S3.29T mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus infected in African green monkey Vero cells assessed as antiviral activity by DAPI-staining based assay
Measurement: EC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R V6.51I, Y6.52F mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus infected in human NPC assessed as antiviral activity by DAPI-staining based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R H7.39L mutant expressed in CHO cells assessed as intracellular calcium response by fluorescence analysis
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R N2.61T mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R T3.28V, T3.29S mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Serine/threonine-protein kinase NIM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IY84
Assay: Inhibition of NIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 2a infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R I6.51V, F6.52Y mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b/4a chimeric replicon infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R L7.39H mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b/5a chimeric replicon infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from human CCK1R N2.61T mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase S282T mutant in HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from human CCK1R T3.28V, T3.29S mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform by FRET assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from human CCK1R I6.51V, F6.52Y mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AUR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Binding affinity to Magnetospirillum gryphiswaldense cereblon isoform 4 by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from human CCK1R L7.39H mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AUR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-BDZ-2] from human CCK2R V3.28T, S3.29T mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-BDZ-2] from human CCK2R V6.51I, Y6.52F mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-BDZ-2] from human CCK2R H7.39L mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-CCK] from human CCK2R T2.61N mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-CCK] from human CCK2R V3.28T, S3.29T mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-CCK] from human CCK2R V6.51I, Y6.52F mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-CCK] from human CCK2R H7.39L mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R M3.32A mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of TAO1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R V3.36A mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-BDZ-1] from human CCK1R W6.48A mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from human CCK1R M3.32A mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I-CCK] from human CCK1R V3.36A mutant expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31