lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in Escherichia coli
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of recombinant Fyn by TR-FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: MOOACFAVSYOZPW-RTWAWAEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 tissue isoform in human liver microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.42, ALogP 7.35, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1a receptor
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIKey: HOWMTYZTQKZIEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.59, ALogP 6.6, HBA 3, HBD 2, PSA 71.33, QED 0.27
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  30951 nM (pChEMBL 4.508999824523926)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: SWEZRIWMOXWKPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XGLBOPYPKBXJKE-KGSCVCOFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta1 in human Raji cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.77, ALogP 4.25, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in recruitment of SMRT ID2 corepressor peptide by TR-FRET assay
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 expressed in Escherichia coli
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: CDK6/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30279
Assay: Inhibition of CDK6/cyclin-D2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 by TR-FRET assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of recombinant BRK by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O
InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to vasopressin V2 receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ((5-{4-[Methyl-pyridin-2yl-amino)-ethoxy]-benzyl}-thiazolidine-2,4-dione) from human PPARgamma ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-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 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83238 nM (pChEMBL 4.079999923706055)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XGLBOPYPKBXJKE-KGSCVCOFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human Raji cells incubated for 1 hr by Cy5-NC-001 probe based competitive activity based protein profiling assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 638.77, ALogP 4.25, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001150a PPARG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 expressed in Escherichia coli
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant YES by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using arachidonoyl amide as substrate incubated for 30 mins by fluorescence-based cayman assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Affinity Phenotypic Cellular interaction: (Cell growth assay (inhibition of cell proliferation in LNCap prostate cells)) EUB0000607a MTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at OXR receptor (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of BUB1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001150a PPARA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-FRET assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 expressed in Escherichia coli
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method
Measurement: IC50 = 90470 nM (pChEMBL 4.039999961853027)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of recombinant LTK by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant InsR by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Affinity Phenotypic Cellular interaction: (Cell growth assay (inhibition of cell proliferation in MDA361(breast) cancer cells)) EUB0000607a MTOR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at V2 receptor (unknown origin)
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: ADFLVKAWSSGDBU-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as incorporation of [U-14C]-glycine into [14C]-formyl glycinamide ribonucleotide incubated for 1 hr followed by [U-14C]-glycine addition measured after 16 hrs
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001150a PPARD
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 24 hrs by TR-FRET assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk reciprocal plot analysis
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant EphA2 by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Affinity Phenotypic Cellular interaction: (Cell growth assay (inhibition of cell proliferation in MDA231(breast) cancer cells)) EUB0000607a MTOR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PHOVIPPURLHZTI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at V1A receptor (unknown origin)
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 446.55, ALogP 6.59, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: GAGNYMUXGIUCTR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 7.55, HBA 3, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of EEF2K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in recruitment of SMRT ID2 corepressor peptide by TR-FRET assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001151a PPARD
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate by Lineweaver-Burk reciprocal plot analysis
Measurement: Ki = 48490 nM (pChEMBL 4.309999942779541)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant Kit by TR-FRET assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Affinity Phenotypic Cellular interaction: (Cell growth assay (inhibition of cell proliferation in MDA468(breast) cancer cells)) EUB0000607a MTOR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist at PPARdelta LBD (unknown origin) assessed as increase in recruitment of coactivator peptide C33 cotreated with PPARdelta agonist GW501516 by TR-FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant RON by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant LCK by TR-FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Affinity Phenotypic Cellular interaction: (Cell growth assay (inhibition of cell proliferation in BT549(breast) cancer cells)) EUB0000607a MTOR
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0871 nM (pChEMBL 10.0600004196167)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at PPARdelta (unknown origin) by TR-FRET assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: OIOZTIQUNWLFQV-HVUAZKLTSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.26, ALogP 5.32, HBA 3, HBD 1, PSA 65.21, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QACCVOJRKKIYFM-SFNBMPIDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.28, ALogP 5.41, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Affinity Phenotypic Cellular interaction: (Cell growth assay (inhibition of cell proliferation in LNCap(prostate) cancer cells)) EUB0000607a MTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: COUYJEVMBVSIHV-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: KXOGXZAXERYOTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.26, ALogP 2.05, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57