lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2Cl)c(OC)c1
InChIKey: NMEJQUCNDCJMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SUOAUECDCKFNFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: MOVLGZOUINJGGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 379.4, ALogP 3.7, HBA 6, HBD 4, PSA 99.17, QED 0.49
Compound (SMILES): Cc1cccc(Nc2ncc(F)c(Nc3cccc(C)c3)n2)c1
InChIKey: QLWNEJVSSURHRR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.36, ALogP 4.72, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc(Nc2ncc(F)c(Nc3ccc(OC)cc3)n2)cc1
InChIKey: DKMPKZLVZFPNDI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.36, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.7
Compound (SMILES): Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: IOBVCHJTLVPPBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.31, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): Fc1ccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cc1
InChIKey: BTKZQEGTHZXVJD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.29, ALogP 4.38, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): Oc1ccc(Nc2ncc(F)c(Nc3ccc(O)cc3)n2)cc1
InChIKey: VRCCTIYIKPFOBO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): CN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)c1.[Br-]
InChIKey: TUBUVORFIUBOSM-UHFFFAOYSA-M
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 501.56
Compound (SMILES): CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VOWWYDCFAISREI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 290.36, ALogP 4.45, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: OEMCDHMYVREMSY-NRFANRHFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 388.42, ALogP 4.3, HBA 4, HBD 1, PSA 61.07, QED 0.72
Compound (SMILES): CCC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZYAQGVAAYQRPEP-QFIPXVFZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.45, ALogP 4.69, HBA 4, HBD 1, PSA 61.07, QED 0.67
Compound (SMILES): N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)[C@H](CO)N2)c1
InChIKey: MEYYAEMUCGROAL-FQEVSTJZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.39, ALogP 2.89, HBA 5, HBD 2, PSA 81.3, QED 0.72
Compound (SMILES): C[C@@H]1NC(c2cnccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1.Cl
InChIKey: HWPMMQRSLRFOIS-ZOWNYOTGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 350.37, ALogP 3.44, HBA 4, HBD 1, PSA 50.17, QED 0.79
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: ZBGKXIUDBXMCLF-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): COc1ccccc1C(CCN)c1ccco1
InChIKey: OTDIXAAZRDFVIV-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.29, ALogP 2.77, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): CCC1(C)CC(CCN)(c2ccc(OC)cc2)CCO1
InChIKey: JSZSRSVBYOBTJA-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.41, ALogP 3.26, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): O=C1c2cc(O)ccc2-c2ccc(O)cc21
InChIKey: CWHPQXRTQSNTRR-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 substrate binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.2, ALogP 2.31, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2ccccc21
InChIKey: RINBNPPEMJIWTC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.5, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): COc1cc(CN(C(=O)c2scnc2C)c2cccc(Cl)c2)c2cccc(F)c2n1
InChIKey: NKTNVSITVJLCCH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.92, ALogP 5.65, HBA 5, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)n(C)c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LLLQBCDFJKRNTI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.92, ALogP 4.94, HBA 5, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1ccnc2c(F)cccc12)c1cccc(Cl)c1
InChIKey: PFMMJHMJZNNFRB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 5.64, HBA 4, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cncc2c(F)cccc12)c1cccc(Cl)c1
InChIKey: XXIXGQOROJMOBY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.89, ALogP 5.64, HBA 4, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1
InChIKey: QCWKLZHMHUIADI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.89, ALogP 4.88, HBA 4, HBD 0, PSA 60.14, QED 0.34
Compound (SMILES): CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
InChIKey: DGUGLZYULGVSIZ-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 18760 nM (pChEMBL 4.730000019073486)
Descriptors: MW 308.38, ALogP 4.63, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1
InChIKey: QYEBCBIYBHXUSX-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 322.4, ALogP 4.94, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)cc1
InChIKey: NPUSLOJIVPNJCQ-IZZDOVSWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.4, ALogP 4.64, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC1(CCC1)C2
InChIKey: DVUAYTZAKOHYQP-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 507.51, ALogP 5.11, HBA 4, HBD 1, PSA 75.17, QED 0.54
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: YLMMXWDOGKRQHK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.43, ALogP 3.51, HBA 4, HBD 1, PSA 75.17, QED 0.79
Compound (SMILES): Cc1[nH]n(C(C)C)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: QLFRHAHRESFSML-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.48, ALogP 4.56, HBA 4, HBD 1, PSA 75.17, QED 0.73
Compound (SMILES): Cc1[nH]n(C2CCCCC2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: GLWAVOGIWXMVAM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.55, ALogP 5.48, HBA 4, HBD 1, PSA 75.17, QED 0.61
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: DDFOXXYEMGDDKE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.96, ALogP 4.46, HBA 4, HBD 3, PSA 102.2, QED 0.23
Compound (SMILES): CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1
InChIKey: HFCMVXMNUZWGLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.61, ALogP 4.53, HBA 5, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1ccc2c(c1)OCCO2)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: LXTUNZBLGXJNBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 3, PSA 120.66, QED 0.22
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1cccc2ccccc12)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: ABKUWZIGQAJFMF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.57, ALogP 4.96, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: MDQCNVBCJVMATA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CRFKBHQGYXHOEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc(N(C)C)cc1
InChIKey: ZQMPNVTWOMDQPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2Cl)c1
InChIKey: FHUOFAYJBLCGPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Oc1ccc(Nc2cc(Cl)nc(Nc3ccc(O)cc3)n2)cc1
InChIKey: DVORMMMGPHLXRF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.76, ALogP 4.03, HBA 6, HBD 4, PSA 90.3, QED 0.43
Compound (SMILES): Cc1cc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)n1
InChIKey: ZGISWAPMFGULSM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 308.34, ALogP 3.68, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): Cc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(O)cc2)c1C
InChIKey: XWIAAELWGFVDFU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.37, ALogP 3.99, HBA 6, HBD 4, PSA 90.3, QED 0.54
Compound (SMILES): Oc1ccc(Nc2ccnc(Nc3ccc(O)cc3)n2)cc1
InChIKey: WMFAUJHWHPFJDR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 294.31, ALogP 3.38, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): Oc1ccc(Nc2ncc(Cl)c(Nc3ccc(O)cc3)n2)cc1
InChIKey: FEPCQUSZQBCNQK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.76, ALogP 4.03, HBA 6, HBD 4, PSA 90.3, QED 0.54
Compound (SMILES): Oc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(O)cc3)n2)cc1
InChIKey: YPKCSJRUMZSEIB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.31, ALogP 4.39, HBA 6, HBD 4, PSA 90.3, QED 0.51
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(N4CCOCC4)cc3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F
InChIKey: DZSAYWOFRWVADY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 491.52
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
InChIKey: RVNSQVIUFZVNAU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 360.44, ALogP 4.55, HBA 3, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: ZBGKXIUDBXMCLF-YEJXKQKISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)nc1)c1ccc(F)nc1
InChIKey: KLGIIFLXERSHOH-LBPRGKRZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 376.37, ALogP 2.7, HBA 6, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)cc3)N=C(c3cc(C#N)ccn3)N[C@H]2C)cn1.Cl
InChIKey: CNFBQVVFEVRUMX-BADXIMCJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 387.42, ALogP 3.18, HBA 6, HBD 1, PSA 83.19, QED 0.74
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(=O)[nH]c1
InChIKey: CRADFRMFRDPNRP-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.39, ALogP 2.46, HBA 5, HBD 2, PSA 93.93, QED 0.74
Compound (SMILES): C[C@@H]1NC(c2cccc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: QQTGFLGQBAVTTH-FPTDNZKUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 374.39, ALogP 3.91, HBA 4, HBD 1, PSA 61.07, QED 0.71
Compound (SMILES): CCN(CC)CCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: KHFAFXFRTUHQNO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): CCN(CC)CCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: QHSXELZOXIQJEU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 4.28, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CCN(CC)CCCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: YCWGZWYJTIJTHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.67, HBA 3, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): CCN(CC)CCCCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: YHXSELHUXJAOLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 5.06, HBA 3, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: HBCGDPSRYUIERE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.9, ALogP 4.79, HBA 4, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(Cl)cccc12)c1cccc(Cl)c1
InChIKey: DJDKFUHQIIZHKW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.34, ALogP 5.45, HBA 4, HBD 1, PSA 66.06, QED 0.46
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cc(F)ccc12)c1cccc(Cl)c1
InChIKey: MLZCEHOJLAYYFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccc(F)cc12)c1cccc(Cl)c1
InChIKey: WIDVBLJJOFUUEW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cccc(F)c12)c1cccc(Cl)c1
InChIKey: FOWRSPIBFOFRGL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1
InChIKey: HJVCKPFGGRPXTK-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.82, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: RESSHTKZHPRDTR-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: TWYBNKWJRLRNCS-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.41, ALogP 5.17, HBA 3, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): Cc1[nH]n(-c2ccccc2Cl)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: TWRVFLWRJAIASR-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: PHWCUTHHXRDTFZ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: KNYRXFMLHDQTLC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.95, ALogP 5.62, HBA 4, HBD 1, PSA 75.17, QED 0.48
Compound (SMILES): O=C(O)c1cc(Br)cc(Br)c1O
InChIKey: BFBZHSOXKROMBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.91, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIKey: OBRGVMYQZVQHGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of 20-alpha HSD
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 633.91, ALogP 6.61, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CC(C)(C)C(NC(=O)Cc1ccc(C#N)cc1)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: YCAHRGNMNYUVIN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.52, ALogP 3.68, HBA 5, HBD 3, PSA 125.99, QED 0.24
Compound (SMILES): CC(C)(C)C(NC(=O)CCCc1cccnc1)N/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: BHODILOWFZGFNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.56, ALogP 3.98, HBA 5, HBD 3, PSA 115.09, QED 0.22
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC
InChIKey: ORBQRCOUYGUISE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.37, ALogP 2.82, HBA 7, HBD 3, PSA 129.89, QED 0.16
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)c1
InChIKey: WMOGCVKVEBMEHK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.34, ALogP 2.9, HBA 7, HBD 3, PSA 129.89, QED 0.17
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(C#N)c2)c1
InChIKey: GZUSBIRJZACWOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1Cl
InChIKey: HGNUYGVZNJEOIO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c(OC)c1
InChIKey: INXBGWGHPYAQQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SXAORSNYORNUEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccc(NS(C)(=O)=O)c1
InChIKey: LTBKIRLSXQRIGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: OFZNZDGRLHCOSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.36, ALogP 4.06, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): N#Cc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1
InChIKey: BBZNLRUQIPMLSS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 319.32, ALogP 3.25, HBA 7, HBD 4, PSA 114.09, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1
InChIKey: HWFBYVWEGBFFIJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.34, ALogP 3.68, HBA 6, HBD 4, PSA 90.3, QED 0.55
Compound (SMILES): CCc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1
InChIKey: WVKVQQDYDQXFQL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.37, ALogP 3.94, HBA 6, HBD 4, PSA 90.3, QED 0.53
Compound (SMILES): CCCc1cnc(Nc2ccc(O)cc2)nc1Nc1ccc(O)cc1
InChIKey: SDGDFZNDYAACDO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.4, ALogP 4.33, HBA 6, HBD 4, PSA 90.3, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1F
InChIKey: LZJBAIBBCDYVPK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.33, ALogP 3.82, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1
InChIKey: XEVZVBKTRGFDAO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.33, ALogP 3.82, HBA 6, HBD 3, PSA 79.3, QED 0.62
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccc(Br)cc2)c1Cc1c(O)ccc2ccccc12
InChIKey: HWHNRRGQEQLDQM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.33, ALogP 5.31, HBA 3, HBD 3, PSA 68.88, QED 0.38
Compound (SMILES): Cc1ccccc1-c1[nH]c(=S)[nH]c(=O)c1Cc1c(O)ccc2ccccc12
InChIKey: ZWFSXODBSLQOBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 374.47, ALogP 4.86, HBA 3, HBD 3, PSA 68.88, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)c1
InChIKey: YUOHPNUKFFOPOO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 374.47, ALogP 4.86, HBA 3, HBD 3, PSA 68.88, QED 0.45
Compound (SMILES): C[C@@H]1NC(c2cccc(S(C)(=O)=O)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: HBSAUESUTTXZJO-FPTDNZKUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.48, ALogP 3.45, HBA 5, HBD 1, PSA 71.42, QED 0.65
Compound (SMILES): C[C@@H]1NC(c2cncc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: KTRXORQMYVYJBJ-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2cccc(C#N)n2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: NLCPRZAGRMCLTB-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2ccnc(C#N)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: QAVVXTWZLRCUOV-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): C[C@@H]1NC(c2nccc(C#N)n2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: GDRBAUSWIPELRB-YUNKPMOVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 376.37, ALogP 2.7, HBA 6, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: GDVPRLPOKFPOSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.88, ALogP 5.07, HBA 4, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)CNCC1
InChIKey: KWVRZYCMJDHZQT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.88, ALogP 4.3, HBA 3, HBD 2, PSA 65.2, QED 0.63
Compound (SMILES): Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: VDKGHNONPLKNFN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.83, ALogP 4.04, HBA 4, HBD 1, PSA 70.99, QED 0.53
Compound (SMILES): Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIKey: NJXWRFNTEGQAOD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.84, ALogP 4.91, HBA 4, HBD 1, PSA 79.2, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(F)cc1O
InChIKey: WWZICQJZYZLTKB-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 276.69, ALogP 4.08, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1
InChIKey: IWXGPHFRFJTQNH-OVCLIPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.37, ALogP 5.3, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: BUWAZSGKUSQTBB-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.8, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): COc1ccccc1-n1[nH]c(C)c(C2(C(F)(F)F)C(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1=O
InChIKey: KMISXYLTKZSCGX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): COc1cccc(-n2[nH]c(C)c(C3(C(F)(F)F)C(=O)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)c2=O)c1
InChIKey: FIJNXDIXLMBYHK-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): COc1ccc(-n2[nH]c(C)c(C3(C(F)(F)F)C(=O)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)c2=O)cc1
InChIKey: HRALEUPTUFQWEC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in african green monkey COS7 cells assessed as palmitoyl-CoA elongation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.53, ALogP 4.97, HBA 5, HBD 1, PSA 84.4, QED 0.52
Compound (SMILES): O=C(O)c1cc(Cl)cc(Cl)c1O
InChIKey: CNJGWCQEGROXEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human AKR1C1 Leu308Val mutant dehydrogenase activity by fluorometric assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 207.01, ALogP 2.4, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]ncc2c1
InChIKey: BIGMDHWABCUPQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.41, ALogP 4.11, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): COc1ccc(CC(=O)NC(NC(=S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1OC
InChIKey: SXJUNHQOMZNRNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.84, ALogP 4.35, HBA 4, HBD 3, PSA 71.62, QED 0.3
Compound (SMILES): COc1ccc(N/C(=N\C#N)NC(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)c(OC)n1
InChIKey: VCIHCHCVZXYFHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.76, ALogP 3.54, HBA 6, HBD 3, PSA 120.66, QED 0.18
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(Cl)Cl)c1
InChIKey: WTLNXFXRWWFDOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.34, ALogP 3.2, HBA 6, HBD 3, PSA 120.66, QED 0.19
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2OC)c(OC)c1
InChIKey: HGRFORDIPQUPFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIKey: QSTPWPYJTNLBLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccc(C#N)c2)c(OC)c1
InChIKey: ZZEABKJZGWFGAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.39, ALogP 3.64, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c(OC)c1
InChIKey: BWURKXKNKUNIAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.38, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2CN(C)C)c(OC)c1
InChIKey: JHQFBDRCTRMFMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.48, ALogP 3.83, HBA 6, HBD 1, PSA 59.51, QED 0.64