lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: ZBBYDEFLHUSCHV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 117.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 879.41, ALogP 7.33, HBA 10, HBD 3, PSA 170.17, QED 0.07
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-STVOXHSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: APKINWNCLIYOJN-QEYZDPKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 611.55, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)CC3)nc12
InChIKey: ZMJFDVFDZKENAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.48, ALogP 2.13, HBA 7, HBD 2, PSA 87.16, QED 0.83
Compound (SMILES): CC(C)(C)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HVYCZHSOZAMKOW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.62, ALogP 5.89, HBA 3, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: XXMJJXJUBYEROS-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 547.65, ALogP 3, HBA 12, HBD 1, PSA 158.4, QED 0.33
Compound (SMILES): O=C(O)CNc1nc(N2CC[C@@H](O)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: WNSFVEBGUPIMNP-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.47, ALogP 2.62, HBA 7, HBD 4, PSA 114.79, QED 0.49
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: JREXJAZIYYZNSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)F)cc3)c(=O)c12
InChIKey: CBWQJOMWISNROA-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.37, ALogP 2.28, HBA 7, HBD 1, PSA 95.34, QED 0.65
Compound (SMILES): CCOP(=O)(OCC)c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: BVQPDSLIPWTEIC-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): Cn1cncc1-c1ccc2cnc(NC(=O)c3ccc(F)cc3)cc2c1
InChIKey: ZTSBOGNTMIHVRH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: IADVTJHARCIQEO-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 414.77, ALogP 2.93, HBA 6, HBD 1, PSA 77.63, QED 0.7
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: ONDIAWAXPRNPRA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 427.32, ALogP 4.29, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
InChIKey: ATEKSUDRIVWTTK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 554.97, ALogP 4.14, HBA 10, HBD 4, PSA 156.18, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]2O1
InChIKey: BAEJKTUPWJXHEZ-PRSXHHODSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 627.4, ALogP 0.55, HBA 18, HBD 4, PSA 263.43, QED 0.22
Compound (SMILES): Cc1cc(-c2c[nH]c3ncccc23)cc2c(-c3ccccc3)ccnc12
InChIKey: BIWUFINUXCARFC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 5.75, HBA 2, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): O=c1ccn(CCCCOc2ccc(-c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: DYBOCUOZDDPZFL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 328.33, ALogP 0.58, HBA 7, HBD 2, PSA 118.55, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1
InChIKey: GRBMJJYBCNETMC-YWZLYKJASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.33, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): O=C(CNc1ccc(O)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GYZCPRDLNQPSJT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.45, ALogP 4.72, HBA 5, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): CCC(=O)N(Cc1ccco1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: NLYJPYOXSQKJEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 505.63, ALogP 4.59, HBA 4, HBD 1, PSA 65.79, QED 0.41
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: BCOCZYTVGLGCEA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
InChIKey: MSEZZLRIKHYCJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc([N+](=O)[O-])ccc2O1
InChIKey: RGJUMUZTONCAMS-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 31500 nM (pChEMBL 4.5)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)C(C)C)cccc12
InChIKey: WCEMNRJMILXDIH-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.57, ALogP 3.53, HBA 6, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCN3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: QNELNHFYYBBNFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.49, ALogP 2.61, HBA 6, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cnn(C)c4)c3)cc21
InChIKey: FDEDANLRYMHFOZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.46, ALogP 3.43, HBA 4, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2nnn[nH]2)cc1
InChIKey: JSTNBFRUFDPJPW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.31, ALogP 1.22, HBA 8, HBD 1, PSA 119.31, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NC2COc3ccc(C#N)cc3C2)cc1Cl
InChIKey: GZVJHLXSCZLGPC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.8, ALogP 3.35, HBA 4, HBD 2, PSA 83.38, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)ccc1OCCO
InChIKey: LDZCMFQTVWKVEU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.6, ALogP 4.66, HBA 8, HBD 4, PSA 149.54, QED 0.14
Compound (SMILES): Cc1ccncc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@H](C)C1
InChIKey: ZHDVSKYRVJBJPB-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.51, ALogP 4, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: UAAMNIQSVOHUSZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 586.65, ALogP 3.17, HBA 10, HBD 5, PSA 183.94, QED 0.14
Compound (SMILES): CC(=O)O[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GSUYLEUILULBTA-OONXLWFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.56, ALogP 4.01, HBA 7, HBD 1, PSA 111.91, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc4c(C(=O)O)cccc4o3)cc2)c1
InChIKey: FWMIYMSIZWIVNI-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 510.55, ALogP 5.82, HBA 7, HBD 2, PSA 125.46, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: XBWDNTKFQRRQJL-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 624.58, ALogP 4.97, HBA 5, HBD 1, PSA 104.22, QED 0.22
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(Cl)cc12
InChIKey: ZVQWWSRTRLSWBL-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 395.82, ALogP 4.46, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(c3cccc(OC)c3OC)C2)cc1
InChIKey: GHAUBYWFPNTNQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 521.96, ALogP 4.65, HBA 8, HBD 0, PSA 95.5, QED 0.35
Compound (SMILES): Cc1ncn(C)c1-c1nnc([C@@H]2CCC[C@H](N(C)C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIKey: KLHYDNVEAJQGOW-PBHICJAKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 412.93, ALogP 3.97, HBA 5, HBD 1, PSA 79.7, QED 0.7
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
InChIKey: ATQXLHLDQNXZAH-KKXMJGKMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 643.77, ALogP 6.15, HBA 9, HBD 4, PSA 126.08, QED 0.15
Compound (SMILES): C=CCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYRPKBKOEFFERA-HAXDFEGKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 512.59, ALogP 0.71, HBA 12, HBD 4, PSA 191.78, QED 0.21
Compound (SMILES): O=C(CCl)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: CEWXICCLFQTXRG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 590.13, ALogP 6.9, HBA 6, HBD 3, PSA 96.53, QED 0.15
Compound (SMILES): Nc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: MAYMJSVYAVGKEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.4, ALogP 3.98, HBA 5, HBD 4, PSA 125.79, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2F)C1
InChIKey: HXKPNDMPSKRYFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.48, ALogP 3.97, HBA 3, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): Nc1ncc(-c2ccc3c(c2)CC[C@@H]3C(=O)O)cc1-c1ccc(Cl)cc1
InChIKey: GWSFVTDGWLQLIO-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.83, ALogP 4.77, HBA 3, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): Nc1cc(C(CCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: VORBYFNQOACWGJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 329.41, ALogP 3.7, HBA 4, HBD 2, PSA 80.48, QED 0.58
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1CC(C)(C)C
InChIKey: AJQROFJZGWHIMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 323.48, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): COC(=O)c1ccc(-n2cnc3ccc(-c4ccncc4)c(F)c32)cc1
InChIKey: SCOVSQDPCCZUST-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.35, ALogP 4.01, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: MRSMCYRNBQGZPF-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.89, ALogP 4.08, HBA 7, HBD 0, PSA 78.6, QED 0.58
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(F)CC3)nc12
InChIKey: BDQMFCOBESCDSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 394.47, ALogP 3.11, HBA 6, HBD 1, PSA 66.93, QED 0.87
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1
InChIKey: ZGCMQKWOUIMBEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) by competitive TR-FRET assay
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 411.47, ALogP 3.99, HBA 7, HBD 1, PSA 90.52, QED 0.52
Compound (SMILES): Cc1cncc(-c2ccc(-c3ccc4c(C(=O)NCC5CC5)n[nH]c4c3)c(Cl)c2)n1
InChIKey: QODANEQYRWNSLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.9, ALogP 4.79, HBA 4, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: GDDDBCBRQCCGKR-BNGXUDDSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.83, ALogP 1.21, HBA 9, HBD 5, PSA 159.19, QED 0.3
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC3(CCCNC3)C2)n1
InChIKey: DPFJIGFTZBKSIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.51, ALogP 3.82, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: BRIWNDRBNMBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.48, ALogP 5.54, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3F)c[nH]c12
InChIKey: FIBSRCUVZPVZGR-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.39, ALogP 3.24, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBESYBJCRRZHKO-ZWYWDEOFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 5341.93
Compound (SMILES): CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)cc3)c1)c1ccccc12
InChIKey: LAIOOQXQYNCRKH-IUDBTDONSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 512.65, ALogP 6.43, HBA 4, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(N)cccn3c2=O)cc1
InChIKey: ACPLEKIVOXSKAG-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 325.37, ALogP 1.26, HBA 6, HBD 2, PSA 94.42, QED 0.75
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2nnc(CCSc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
InChIKey: GWKROZSRCRYACI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.71, ALogP 4.15, HBA 10, HBD 2, PSA 113, QED 0.22
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIKey: AOIVCPNZJBGREF-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.31, ALogP 3.12, HBA 6, HBD 1, PSA 85.84, QED 0.7
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C1N(CC3)C(=O)c2c(OC)cccc2N1C
InChIKey: WNMIZGXEPWFQCU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1)C1CC1
InChIKey: MHFUOIGTIQCKRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 365.48, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2cc(C(=O)NS(=O)(=O)c3ccccc3)ccc21
InChIKey: SMDHCYWSACGUBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 541.59, ALogP 4.6, HBA 8, HBD 1, PSA 116.59, QED 0.27
Compound (SMILES): CC1=C(C(=O)OC2CCC2)C(c2ccoc2)NC(=O)N1
InChIKey: XHACCIOBJYCHPO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 276.29, ALogP 2, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1
InChIKey: WXVOOZNFMKEGRY-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 5.15, HBA 5, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): N#Cc1cn(C(=O)C2CC2)c2cccnc12
InChIKey: JNYRHZPOMQLTMD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 211.22, ALogP 1.96, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N)ccc1F
InChIKey: VTDKJYWNVKKUJD-CYBMUJFWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.93, ALogP 5.47, HBA 6, HBD 3, PSA 96.95, QED 0.35
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: ZTEVGGKOVLPIEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 582.69, ALogP 3.94, HBA 13, HBD 2, PSA 138.23, QED 0.21
Compound (SMILES): COc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)nc45)nc23)c1
InChIKey: AWDCQQISBRFLGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.45, ALogP 4.63, HBA 6, HBD 2, PSA 105.26, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1O
InChIKey: RQJCTXCBKQJXOV-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.48, ALogP 5.05, HBA 6, HBD 4, PSA 109.65, QED 0.33
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3cc(-c4ccccc4)on3)CC1)c(=O)n2C
InChIKey: VOECVSWMXJTZKJ-RUZDIDTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 584.73, ALogP 2.77, HBA 11, HBD 1, PSA 120.35, QED 0.31
Compound (SMILES): CC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1
InChIKey: FZDLIOQXLTYMPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 469.47, ALogP 5.18, HBA 4, HBD 3, PSA 91.81, QED 0.38
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2cc(C#N)ccc12
InChIKey: GQMFXBDTIABAEJ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 347.43, ALogP 2.62, HBA 6, HBD 3, PSA 102.31, QED 0.67
Compound (SMILES): CCN1CCN(C(=O)C2CCN(c3cc4c(/C=N/Nc5nc(-c6ccc(F)cc6)c(C#N)s5)c(C)[nH]c4cc3F)CC2)CC1
InChIKey: NWZRFJILHOJOIF-ODNPBWNPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.74, ALogP 5.58, HBA 8, HBD 2, PSA 103.65, QED 0.21
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C(C)(C)C)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: IJXXGBXRZINMLA-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 581.8, ALogP 5.03, HBA 5, HBD 0, PSA 87.65, QED 0.4
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3C(F)(F)F)cc12.[Br-]
InChIKey: FWDMIWUBFNVMFW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.29, ALogP 4.14, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: MRXWCRUMXXSNGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 549.69, ALogP 5.91, HBA 3, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3ccc(O)cc3)nn12
InChIKey: JDWGDCIUZDKUGC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 333.36, ALogP 2.09, HBA 8, HBD 3, PSA 114.25, QED 0.52
Compound (SMILES): CNC(=O)NC(c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2
InChIKey: DSSMJYJURFDPIA-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.87, HBA 6, HBD 3, PSA 98.28, QED 0.79
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(F)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
InChIKey: SAHREBQJKRLLGV-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide recruitment by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 615.68, ALogP 6.44, HBA 6, HBD 0, PSA 87.98, QED 0.21
Compound (SMILES): CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: FMEQEXAKKJQWLQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.48, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.4
Compound (SMILES): CC(C)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: NBOHWLCEOZCLMI-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 510.55, ALogP 3.04, HBA 7, HBD 2, PSA 113.25, QED 0.5
Compound (SMILES): CNC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: PZYBAQLWKWXUON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 220.27, ALogP 1.59, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): CCCCCc1cc(O)cc(OC)c1O
InChIKey: QYDCWUURASKCKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in LTB4 level using 800 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 210.27, ALogP 2.84, HBA 3, HBD 2, PSA 49.69, QED 0.58
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]c(CN5CCNCC5)cc34)c2c1
InChIKey: GNWKOJILXOCBIH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.4, ALogP 1.68, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CN(CCCO)C(=O)Cc2ccccc2)cc1
InChIKey: LCYFFNHQBGUMMF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.4, ALogP 1.76, HBA 4, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5ccncc5[nH]4)c3c2)c1
InChIKey: BMCUWCAUBUKQQR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.5, ALogP 4.94, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(C(F)F)nccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JEZBXEYTBJAMHK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.32, ALogP 2.6, HBA 7, HBD 1, PSA 90.52, QED 0.61
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1
InChIKey: PRUHFTXFFVARDU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.54, ALogP 5.64, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cncc(-c2cccc(F)c2)c1)c1cncc(OC2CCNCC2)c1
InChIKey: GZVNTYHVMHCXBO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.52, ALogP 3.64, HBA 7, HBD 4, PSA 133.92, QED 0.3
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC(C)(C)CC3)COc2ccccc21
InChIKey: AKWXXVWHCCWABF-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.44, ALogP 2.08, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(N)=O
InChIKey: BBWQAECBEWIJLD-FRKUIUOFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 880.02, ALogP 0.03, HBA 10, HBD 12, PSA 335.53, QED 0.04
Compound (SMILES): O=c1cc(CCCc2cccc(F)c2)oc2cccc(O)c12
InChIKey: UQTKXGIEOYITSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.31, ALogP 3.81, HBA 3, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C#N)cc3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: KSVLWOOPDFPHIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.48, ALogP 5.94, HBA 5, HBD 1, PSA 88.14, QED 0.36
Compound (SMILES): Cc1ccc2occ(CN(C)CCN(C)Cc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c(=O)c2c1
InChIKey: XKNZWAMCUNDVSQ-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 529.66, ALogP 4.86, HBA 7, HBD 0, PSA 75.76, QED 0.27
Compound (SMILES): Cn1c(C(=O)c2cn(CCCCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIKey: VQJLDVNKIIBXFW-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.51, ALogP 4.15, HBA 6, HBD 0, PSA 52.29, QED 0.31
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3ccc(O)c(O)c3)nn12
InChIKey: IEHYPKYWQDAHGZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 349.35, ALogP 1.79, HBA 9, HBD 4, PSA 134.48, QED 0.41