lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/C(O)=C(\C#N)c1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: QZFJNEHKQKZVND-MHWRWJLKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of USP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP 1.96, HBA 7, HBD 1, PSA 119.89, QED 0.57
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DYQAJCMBCBEEHH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 537.62, ALogP 3.93, HBA 10, HBD 2, PSA 110.33, QED 0.34
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GCITTXYQOILPIC-GVBYMILNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 761.91, ALogP 7.55, HBA 10, HBD 1, PSA 139.29, QED 0.13
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(OCCCC(=O)NO)cc2)C1c1cccnc1
InChIKey: APYUDVHFMXBUIH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 616.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.54, ALogP 4.79, HBA 5, HBD 2, PSA 74.69, QED 0.3
Compound (SMILES): COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OC(=O)c1ccccc1
InChIKey: NTESWYRKYSNDOQ-BWAHOGKJSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.53, ALogP 5.45, HBA 6, HBD 1, PSA 105.5, QED 0.2
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCC(=O)N3CCN(c4ccc(Nc5c(C(N)=O)cnc6ccc(-c7cnc8ccccc8c7)cc56)cc4C(F)(F)F)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: RSQAMAZGLIDGOS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1098.22
Compound (SMILES): CN1CCc2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2C1
InChIKey: VOWKUHQZSGCZFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 511.63, ALogP 4.22, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Inhibition of recombinant human GIRK1/2 channel
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: DFNJMTYQGZSIMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 674.8, ALogP 7.79, HBA 6, HBD 0, PSA 104.97, QED 0.16
Compound (SMILES): COCCCN1CCC(O)(NC(=O)c2nn(C(C)C)c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: UDLICHXPGUZEQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.49, ALogP 2.17, HBA 6, HBD 2, PSA 79.62, QED 0.57
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: UUBZSBJVJMKQMU-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 617.47, ALogP 2.83, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1
InChIKey: FZLZLIAOYSKHJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: LAEPWYDZBRWDHX-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.97, ALogP -0.92, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIKey: HMKGSFLIMYOEKX-ZORXERLGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates. In these experiments, 2 nM kallikrein was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 567.07, ALogP 4.92, HBA 6, HBD 3, PSA 122.47, QED 0.34
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]
InChIKey: KGKAJXOAEOIUMG-JCMHNJIXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by ELISA based kinase assay
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 529.64, ALogP 5.71, HBA 7, HBD 1, PSA 126.69, QED 0.28
Compound (SMILES): COc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: BSRFQZJORYVHTI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 320.33, ALogP 3.63, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: FJINXQDJHXTMEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.41, ALogP 0.85, HBA 7, HBD 1, PSA 93.01, QED 0.88
Compound (SMILES): CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: YUXCCZUBAUIJSX-DPKSQUOKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.73, ALogP 5.95, HBA 8, HBD 2, PSA 94.84, QED 0.28
Compound (SMILES): Cc1c(O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: MZZXZRNBHDAZPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.24, ALogP 3.06, HBA 7, HBD 2, PSA 116.7, QED 0.51
Compound (SMILES): CC(O)(C/C=C\c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VFOXVDRHVYHLKJ-YFHOEESVSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 399.49, ALogP 4.86, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): O=C(/N=C1\SC=C(c2ccc([N+](=O)[O-])cc2)C1c1ccccc1)c1cccc2ccccc12
InChIKey: SWGQDALLVYMSDI-DQSJHHFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.52, ALogP 6.86, HBA 4, HBD 0, PSA 72.57, QED 0.25
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O)[C@H]3NC(=O)O[C@H]3C[C@@H]2O1
InChIKey: VGKKIDVQXUFYEJ-WXUMCUSRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 229.23, ALogP -0.25, HBA 5, HBD 2, PSA 77.02, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)C5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: PFNXVVQUHFIDFN-WFVPVVLXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 452.68, ALogP 4.84, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@H](F)CN12
InChIKey: SCLLZBIBSFTLIN-OIFOCMJWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): N#Cc1ccc(Cc2nnc(NC(=O)[C@@H](CO)NC(=O)C3(C(F)(F)F)CCCCC3)s2)cc1
InChIKey: MLIKCSKJRFOTMN-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.5, ALogP 2.93, HBA 7, HBD 3, PSA 128, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YPTYPVVQEUNCDM-XKTPZEMDSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1200.34
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: CCHVTQJMTUQCTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.48, ALogP 2.17, HBA 9, HBD 1, PSA 159.14, QED 0.3
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3)C2)[nH]n1
InChIKey: RNQBSNIBYKAZGI-CQSZACIVSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 326.4, ALogP 2.18, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): CCOC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.[Na+]
InChIKey: FJMFTALBWYGNNS-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.44, ALogP 4.3, HBA 6, HBD 1, PSA 90.29, QED 0.62
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
InChIKey: UBFZZQYNCOPFNS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.88, ALogP 5.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: AHCZFQKDSCADKT-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human isolated trachea assessed as change in histamine-induced contraction
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CC4)CC3)o2)c2ccccc21
InChIKey: QZTKHUMXLKMPFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 365.48, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.68
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)c(OC)c1
InChIKey: KLNFUSMKWRINFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 465.53, ALogP 3.34, HBA 6, HBD 1, PSA 111.29, QED 0.6
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IEMVZIXARQGLOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: ISZVUZJIEBIZNI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 502.62, ALogP 3.28, HBA 10, HBD 2, PSA 104.34, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)c1
InChIKey: OVQFPKSIVQITJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 4.74, HBA 5, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): N#CCc1ccc2nc(Nc3cnn(C4CCOCC4)c3)nc(NC3CCOCC3)c2n1
InChIKey: GJJNRCVWODASQK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.5, ALogP 2.97, HBA 10, HBD 2, PSA 122.8, QED 0.6
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC)cc3)nc3ncccc3c2=O)cc1
InChIKey: ZETXZYFYCBPSQN-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.63, ALogP 4.92, HBA 8, HBD 0, PSA 99.44, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(O)c3c(n2)CCSC3)cc1
InChIKey: WOPOPFZLTYYWDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 300.43, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2C)c1C
InChIKey: DEIQMHQKNKSDSU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.58, ALogP 5.62, HBA 6, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN(C)C)c2C)c1
InChIKey: PGCUNHIJNHJXDY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.62, ALogP 4.47, HBA 8, HBD 1, PSA 90.74, QED 0.42
Compound (SMILES): C[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)sc2ccccc21.[I-]
InChIKey: JEQDQXSGEXASFB-UHFFFAOYSA-M
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein expressed in Escherichia coli assessed as dissociation constant at 200 uM
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.5, ALogP 4.89, HBA 2, HBD 0, PSA 7.12, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: ZBDTXFBDQXGKME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 511.01, ALogP 3.7, HBA 8, HBD 3, PSA 120.34, QED 0.37
Compound (SMILES): O=C(CCc1cc2ccccc2s1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: MRMZDIDRDSTEAB-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 367.47, ALogP 3.28, HBA 5, HBD 1, PSA 56.67, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: AYFGNXVCSIXEDG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 565.68, ALogP 4.76, HBA 10, HBD 2, PSA 110.33, QED 0.29
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccc(F)c(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: UMOMWBWZSVVANT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.5, ALogP 5.35, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): CCCCCNNC(=O)c1ccc(Br)cc1
InChIKey: FSOILGKPVXNZLM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.19, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2cc(Cl)cc(Cl)c2)N2CCC(C)CC2)c1
InChIKey: SDQVMHGHIQVKSQ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Non-competitive inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by Dixon plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 522.52, ALogP 8.35, HBA 3, HBD 2, PSA 43.7, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2/C=NN(c3ccccc3C(=O)O)C2=O)cc1
InChIKey: SXKXNSIRUQIHKZ-MOSHPQCFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 387.38, ALogP 0.83, HBA 7, HBD 3, PSA 154.52, QED 0.65
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: BHPWWJZAABEVHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.33, ALogP 3.93, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: LCZDEXFSZLWZDC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.61, ALogP 5.71, HBA 7, HBD 1, PSA 87.5, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(C)cc2)[C@H](Cc2c[nH]c3ccccc23)NC12C(=O)Nc1ccccc12
InChIKey: WJDVHYGWBJVHBY-HDXZJQDKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 583.69, ALogP 6.06, HBA 5, HBD 3, PSA 92.45, QED 0.23
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
InChIKey: RQXUPDSAFGWKMO-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.55, HBA 5, HBD 1, PSA 64.42, QED 0.59
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CC3)CC2CN(C)C)c1
InChIKey: IUBIXQKNBOMHGJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 847.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.54, ALogP 3.02, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(F)cc3F)o2)ccc1O
InChIKey: OAGDEHOMTUDPHF-XVNBXDOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 0.624 nM (pChEMBL 9.210000038146973)
Descriptors: MW 330.29, ALogP 3.9, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(B(O)O)ccc2OC)n1
InChIKey: SWKFLTCUTKSJJW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 526.83
Compound (SMILES): Cc1c(Cl)cc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1Cl
InChIKey: HFNMDSJCGMCRQT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.31, ALogP 4.81, HBA 8, HBD 2, PSA 116.16, QED 0.41
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)O[C@H](C)C(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: BQJACMMFLPJGCR-CYBMUJFWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.52, ALogP 5.05, HBA 5, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): CN1CCN(C(C(=O)N2CCN(c3ncnc4[nH]cc(Br)c34)CC2)c2ccc(Cl)cc2)CC1
InChIKey: MECMVUIPPJEYFL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin) using Ser/Thr06 peptide substrate measured after 1 hr by FRET based Z-LYTE kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.87, ALogP 3.01, HBA 6, HBD 1, PSA 71.6, QED 0.56
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CCCC2)c1
InChIKey: UFOSROJETSAJRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.46, ALogP 4.52, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CCN(CC)CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: QESLWZFHJYKHOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.47, ALogP 4.37, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-PYDOFHOQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O
InChIKey: HCKOJNDQXGXWSS-SNAWJCMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.41, ALogP 3.8, HBA 3, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1c1ccccc1
InChIKey: ZQMXFHUNSQWNOK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 372.39, ALogP 2.61, HBA 7, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2F
InChIKey: ZTAGECWGKNBMLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 469.56, ALogP 6.46, HBA 5, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCc4ccccc4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: STENMHAOBIBZMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.54, ALogP 5.09, HBA 6, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CS4)cc3)cc2)no1
InChIKey: WHNYBUAYDLDZCL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 403.49, ALogP 2.88, HBA 8, HBD 1, PSA 108.31, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: UGFWJLOCVRHXSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 391.43, ALogP 4.71, HBA 5, HBD 1, PSA 72.18, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)sc2Cl)cc1
InChIKey: CTQVHVUMLFHEFW-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 10 mins followed by substrate addition and measured 20 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.25, ALogP 5.02, HBA 3, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC[C@H](O)c5ccccc5)c4)cc23)cc1
InChIKey: VSTRBHWJZOVRDC-MHZLTWQESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 518.58, ALogP 5.15, HBA 6, HBD 5, PSA 132.03, QED 0.17
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: JQDWPQLTUCCHOR-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 306.3, ALogP 0.9, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3ccccc3Cl)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: JTMMPDRQFKUMGA-HSZRJFAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 477.95, ALogP 3.44, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): c1ccc2c(CCN3CCN(c4ncnc5c4[nH]c4ccccc45)CC3)c[nH]c2c1
InChIKey: CJTXQTCYOKSTKS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.5, ALogP 3.96, HBA 4, HBD 2, PSA 63.84, QED 0.48
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: UXLIYIPGTOGQOI-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.5, ALogP 4.82, HBA 5, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): COCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=CO
InChIKey: UUWMRJJNLZLAAW-ZMBIFBSDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.01, ALogP 3.26, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): COc1ncccc1-c1noc(-c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)n1
InChIKey: BJPKTCVZQHMNQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: EC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.49, ALogP 1.86, HBA 11, HBD 1, PSA 130.24, QED 0.45
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
InChIKey: OWZGDKKQAYXWKZ-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 669.01, ALogP 3.33, HBA 10, HBD 3, PSA 151.61, QED 0.26
Compound (SMILES): COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
InChIKey: PBGPFWACZLCJFH-ZDUSSCGKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.6, HBA 6, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccnc2OC)c1C
InChIKey: RCMTXBSJEBABBB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.54, ALogP 4.71, HBA 7, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): COOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
InChIKey: MQZLCRARJKZBGT-SXGWCWSVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 430.84, ALogP 3.64, HBA 7, HBD 0, PSA 86.66, QED 0.29
Compound (SMILES): C[C@@H]1CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)C[C@H](C)O1
InChIKey: PVMJVQIVWNDSCP-OKILXGFUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.46, ALogP 2.69, HBA 6, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: LJCOMUJFBZZKDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 544.66, ALogP 4.53, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1
InChIKey: WMYJDFANEQLDGP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 expressed in Escherichia coli BL21 (DE3) using [3H]transferrin as substrate incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 356.44, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): COc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: YAULVJSIQRRWRW-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 649.03, ALogP 2.46, HBA 11, HBD 3, PSA 160.84, QED 0.26
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: RJYMXTYQGHBQCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 615.83, ALogP 5.04, HBA 8, HBD 0, PSA 78.22, QED 0.25
Compound (SMILES): Cc1cc2cnc3[nH]ccc3c2n1[C@H]1CN(C(=O)CC#N)CC[C@H]1C
InChIKey: LKJRXQYMTPLADK-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 335.41, ALogP 3.15, HBA 4, HBD 1, PSA 77.71, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)NC3CC3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNJJRLONMTPQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) pre-incubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by mobility shifting assay
Measurement: IC50 = 23.25 nM (pChEMBL 7.630000114440918)
Descriptors: MW 615.16, ALogP 4.19, HBA 10, HBD 4, PSA 140.82, QED 0.2
Compound (SMILES): c1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: LIZUKPPSELEOKS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 3.16, HBA 6, HBD 1, PSA 66.51, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NS(C)(=O)=O)c2C#N)cc1
InChIKey: QAFDANAQCWQOFC-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.62, ALogP 4.5, HBA 8, HBD 2, PSA 134.07, QED 0.32
Compound (SMILES): CC(C)C(C(=O)O)C(C)NC(=O)Nc1ccc(Br)cc1
InChIKey: GYDLWCFVSYYOGO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 343.22, ALogP 3.32, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: YTJOTKRDVPGQRE-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619, ALogP 2.45, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccnc(NCc5ccccc5)c4)n3)cc2C(F)(F)F)CC1
InChIKey: MIUQVPPSFVVYCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged PknB (1 to 331 residues) expressed in Escherichia coli DH5alpha cells by microscale thermophoresis analysis
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 519.58, ALogP 5.66, HBA 7, HBD 2, PSA 69.21, QED 0.33
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AVWDJSXSWJBVBP-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2cn(C)c3ccccc23)n1
InChIKey: JWXHBFDMXKXVLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 10 mins by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 548.65, ALogP 5.36, HBA 9, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): COc1cccc(Cc2cc(C)nn([C@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: JQMCPEBDJPMQGI-OAHLLOKOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human recombinant FPR1 stably transfected in Flp-In-CHO cells assessed as ERK1/2 phosphorylation incubated for 1 hr by Alphascreen fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.89, ALogP 4, HBA 5, HBD 1, PSA 73.22, QED 0.66