lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
InChIKey: DBUIDMKLHBXFJG-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: PIRWRQQYRXWTII-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met using KKKSPGEYVNIEFG peptide as substrate by nanoliter kinase assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes measured after compound pre-incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: XYPITQNKWLZVKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.5, ALogP 2.63, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: XONVFTCAGXZIPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of NADPH
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFR-alpha (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant PDGFR-alpha (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)nc1
InChIKey: UGDJVSURAKMIPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced intracellular Ca+2 mobilization after 1 hr by Fluo-4 No staining-based FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 352.83, ALogP 2.58, HBA 6, HBD 0, PSA 60.46, QED 0.72
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 testosterone site in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: LQOIAHRPEWFITJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.89, ALogP 3.79, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of human SGK3 in presence of 500 uM ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MCF10A cells assessed as reduction of H3K79 level
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-M-MPEP from mGluR5 StaR domain (569 to 836 residues) (unknown origin) expressed in HEK293 cell membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-methylhistamine from human histamine H3 receptor transfected in human 293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) at 1 uM
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RSWLTGWUCSWTHA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by FPA assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIKey: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) by SelectScreen kinase assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 459.51, ALogP 2.92, HBA 6, HBD 3, PSA 108.58, QED 0.49
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
InChIKey: DBUIDMKLHBXFJG-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: PIRWRQQYRXWTII-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN845 cells after 1 hr by western blotting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes measured after compound pre-incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: XYPITQNKWLZVKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 445.5, ALogP 2.63, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: XONVFTCAGXZIPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)nc1
InChIKey: UGDJVSURAKMIPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.83, ALogP 2.58, HBA 6, HBD 0, PSA 60.46, QED 0.72
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 midazolam site in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of SN-38-induced cell growth inhibition after 72 hrs by MTT assay
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Affinity On-target Cellular interaction (Western Blot (reduction of H3K79 dimethylation in A431 cells by DOT1L)) EUB0000216b DOT1L
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) after 4 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HCT116 cells after 2 hrs
Measurement: IC50 = 24650 nM (pChEMBL 4.610000133514404)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 3045 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes measured after concurrent incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 testosterone site in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of mitoxantrone-induced cell growth inhibition after 72 hrs by MTT assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Affinity Biochemical interaction (Radioactive enzyme assay) EUB0000216b DOT1L
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) after 4 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64680
Assay: Inhibition of rat CYP2D4 measured after concurrent incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant FLT-1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant FLT-1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b EHMT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 4 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HeLa cells after 2 hrs
Measurement: IC50 = 76840 nM (pChEMBL 4.110000133514404)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2CJ in human liver microsomes measured after concurrent incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b EZH2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes measured after concurrent incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant RON (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6097 nM (pChEMBL 5.210000038146973)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant RON (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b EHMT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 challenge measured after 90 mins by chemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes measured after concurrent incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced intracellular Ca2+ release by cell-based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b MLL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes measured after concurrent incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity human EP1 receptor assessed as inhibition of PGE2-induced effect by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant ErbB4 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant ErbB4 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b PRMT3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells after 90 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes measured after compound pre-incubation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b PRMT5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes measured after concurrent incubation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3058 nM (pChEMBL 5.510000228881836)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Selectivity interaction (Methyltransferase panel (radioactive enzyme assay)) EUB0000216b SETD7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41