lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 in human MOLM-13 cells assessed as down regulation of m6A RNA level incubated for 72 hrs by Dot blot assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 28377.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-15 induced pSTAT5 (lymphocytes), JAK1/JAK3 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001465a BMPR1B
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl GSK3B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Affinity Phenotypic Cellular interaction: (Western Blot assay (inhibition of CSNK1D/E-mediated phosphorylation of DVL3, analyzed by change in phosphorylation-dependent mobility shift)) EUB0001205a CSNK1A1
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Selectivity interaction (Enzymatic kinase assay (autophosphorylation of full-length MELK using autoradiography after SDS/PAGE)) EUB0001485aCl MELK
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Affinity Biochemical interaction: (METTL3/14 RF/MS methyltransferase assay) EUB0001097a METTL3
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-21 induced pSTAT3 (lymphocytes), JAK1/JAK3 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl MAPK8
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Affinity Phenotypic Cellular interaction: (Western Blot assay (downstream phosphorylation of B-catenin by CSNK1A1 in HEK293T-REx cells)) EUB0001205a CSNK1A1
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Selectivity interaction (KinaseProfile service (enzymatic assay, Milipore)) EUB0001485aCl MKNK2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human full length-His6 tagged PIM3 (1 to 326 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: AMPK alpha1/alpha2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Inhibition of AMPKalpha1/2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Affinity Biochemical interaction: (SPR) EUB0001097a METTL3
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-23 induced pSTAT3 (lymphocytes), JAK2/TYK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 5686 nM (pChEMBL 5.25)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl MAPK9
Measurement: IC50 = 4946 nM (pChEMBL 5.309999942779541)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Affinity Phenotypic Cellular interaction: (TopFlash reporter assay (effect on modulation Wnt signalling)) EUB0001205a CSNK1A1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Selectivity interaction (KinaseProfile service (enzymatic assay, Milipore)) EUB0001485aCl MYLK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Affinity On-target Cellular interaction: (Cellular target engagement of STM2457 was measured by thermal shift using the InCell Pulse Assay, HeLa cells) EUB0001097a METTL3
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4165.9 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-27 induced pSTAT3 (lymphocytes), JAK1/JAK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl MAPK14
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity Phenotypic Cellular interaction: (Western Blot assay (inhibition of CSNK1D/E-mediated phosphorylation of DVL3, analyzed by change in phosphorylation-dependent mobility shift)) EUB0001205a CSNK1D
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Selectivity interaction (Enzymatic kinase assay (full-length MELK protein using SAMS peptide)) EUB0001485aCl FLT3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N(6)-adenosine-methyltransferase catalytic subunit METTL3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C3P7
Assay: Affinity On-target Cellular interaction: (Cellular target engagement of STM2457 was measured by thermal shift using the InCell Pulse Assay, HeLa cells) EUB0001097a METTL3
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (EPO induced pSTAT5 (spiked CD34+ progenitor cells), JAK2/JAK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl AURKB
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity Phenotypic Cellular interaction: (TopFlash reporter assay (effect on modulation Wnt signalling)) EUB0001205a CSNK1D
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Selectivity interaction (Enzymatic kinase assay (autophosphorylation of full-length MELK using autoradiography after SDS/PAGE)) EUB0001485aCl FLT3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human whole blood assay (phosphorylation of STAT3, IL-23 as stimulant to assess JAK2 potency in a cellular system)) EUB0001542aTs JAK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl MAP4K4
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Affinity Phenotypic Cellular interaction: (Western Blot assay (inhibition of CSNK1D/E-mediated phosphorylation of DVL3, analyzed by change in phosphorylation-dependent mobility shift)) EUB0001205a CSNK1E
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 = 14989.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IFN+- induced pSTAT3 (lymphocytes), TYK2/JAK1 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 NanoLuc fusion construct (unknown origin) incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl MINK1
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Affinity Phenotypic Cellular interaction: (TopFlash reporter assay (effect on modulation Wnt signalling)) EUB0001205a CSNK1E
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 = 20557 nM (pChEMBL 4.690000057220459)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IFNxcexb3 induced pSTAT1 (CD14+ cells), JAK1/JAK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl MAP2K1
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Affinity On-target Cellular interaction: (NanoBRET asssay (HEK293T cells)) EUB0001205a CSNK1A1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-6 induced pSTAT1 (CD3+ cells), JAK1/JAK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl LCK
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity On-target Cellular interaction: (NanoBRET asssay (HEK293T cells)) EUB0001205a CSNK1D
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-6 induced pSTAT3 (CD3+ cells), JAK1/JAK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl ROCK2
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Affinity On-target Cellular interaction: (NanoBRET asssay (HEK293T cells)) EUB0001205a CSNK1E
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-10 induced pSTAT3 (lymphocytes), TYK2/JAK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Affinity Biochemical interaction: (Tracer competition assays (Reaction Biology, 10 mM ATP)) EUB0001205a CSNK1A1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-12 induced pSTAT4 (lymphocytes), JAK2/TYK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity Biochemical interaction: (Tracer competition assays (Reaction Biology, 10 mM ATP)) EUB0001205a CSNK1D
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-15 induced pSTAT5 (lymphocytes), JAK1/JAK3 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Affinity Biochemical interaction: (Tracer competition assays (Reaction Biology, 10 mM ATP)) EUB0001205a CSNK1E
Measurement: IC50 = 27.27 nM (pChEMBL 7.559999942779541)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-21 induced pSTAT3 (lymphocytes), JAK1/JAK3 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Selectivity interaction (Western Blot assay (autophosphorylation of CSNK1D in HEK293T-REx cells)) EUB0001205a CSNK1D
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-23 induced pSTAT3 (lymphocytes), JAK2/TYK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Selectivity interaction (Western Blot assay (autophosphorylation of CSNK1E in HEK293T-REx cells)) EUB0001205a CSNK1E
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 = 29566.5 nM (pChEMBL 4.53000020980835)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-27 induced pSTAT3 (lymphocytes), JAK1/JAK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N752
Assay: Selectivity interaction (Tracer competition assays (Reaction Biology) ) EUB0001205a CSNK1A1L
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (EPO induced pSTAT5 (spiked CD34+ progenitor cells), JAK2/JAK2 signaling)) EUB0001542aTs JAK2
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Selectivity interaction (Tracer competition assays (Reaction Biology) ) EUB0001205a MAPK14
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Affinity Phenotypic Cellular interaction: (Human whole blood assay (phosphorylation of STAT4, IL-12 as stimulant to assess TYK2 potency in a cellular system)) EUB0001542aTs TYK2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells)) EUB0001205a MAPK14
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6