lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
InChIKey: HWBDLOPOEYLRKK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.92, ALogP 3.36, HBA 10, HBD 4, PSA 156.18, QED 0.14
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)Nc3ccncc3)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: LDWBPQDBDYNXIG-MEMLXQNLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 575.59, ALogP 5.25, HBA 7, HBD 1, PSA 109.78, QED 0.34
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4cc(-c5cnc6ccccc6c5)ccc4N3C2=S)cc1C(F)(F)F
InChIKey: IVXKMLUSPXDIGK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 8953 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.53, ALogP 6.25, HBA 4, HBD 0, PSA 60.23, QED 0.3
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)C1)C(N)=O
InChIKey: DFUUFMXIWXRVSC-UCMLBMOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 751.95, ALogP 2.27, HBA 10, HBD 5, PSA 219.63, QED 0.18
Compound (SMILES): CCOC(=O)Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(OC(C)C)OC(C)C)s1
InChIKey: CYHLBWYQSUUDGE-LBPRGKRZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 2.25, HBA 11, HBD 2, PSA 138.21, QED 0.47
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)cn1)c1ccc(F)cc1
InChIKey: WJLXUKPARFXABR-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 4371 nM (pChEMBL 5.360000133514404)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): CCNC(=O)c1cc(CNC(=O)c2ccc3c(c2)C(CC)Oc2cnccc2-3)ccc1F
InChIKey: OPMIJOFRYUMESR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 433.48, ALogP 4.41, HBA 4, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): N#Cc1cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: LPRJCMALJPEGSF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.26, ALogP 3.76, HBA 3, HBD 3, PSA 88.91, QED 0.69
Compound (SMILES): NC(=O)C(SCc1cc(Br)cc(Br)c1)C1CCCC1
InChIKey: CUCIJJNZNLYZEB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.17, ALogP 4.49, HBA 2, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)cc23)c1
InChIKey: UBHMTHRBBHBHBS-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.59, ALogP 5.53, HBA 6, HBD 4, PSA 111.54, QED 0.23
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cccnc3C(F)(F)F)C2)n1
InChIKey: NQDGTTPANAYBGK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 382.34, ALogP 2.8, HBA 6, HBD 1, PSA 88.44, QED 0.85
Compound (SMILES): CN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: BJISURBWZYFXNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): COc1ccc(-c2noc(CC(=O)Nc3ccc(-c4ccc(N)cc4)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: BCCOIZYTFXGEGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.57, ALogP 6.46, HBA 6, HBD 2, PSA 99.61, QED 0.23
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZPBKYTDMATUTLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 651.46, ALogP 3.59, HBA 9, HBD 2, PSA 167.29, QED 0.1
Compound (SMILES): COc1ccc(-c2ccc(-c3coc(-c4ccccc4)n3)cc2)cc1
InChIKey: KZEPXJXUGJXBDB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 327.38, ALogP 5.68, HBA 3, HBD 0, PSA 35.26, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ISUMGWZZDFPCFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 9564 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.58, ALogP 1.34, HBA 7, HBD 2, PSA 125.95, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(C(=O)O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ILYCKBRKVXWUEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.46, ALogP 3.08, HBA 8, HBD 3, PSA 144.61, QED 0.36
Compound (SMILES): C[C@H](Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: ZGPQAVBMVJZKPG-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.82, ALogP 4.5, HBA 4, HBD 2, PSA 85.44, QED 0.69
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: JTGQNQBWUIMHLA-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 CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.39, ALogP 5.12, HBA 5, HBD 2, PSA 76.77, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C3CCCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: KGLCMEFLKIZDNE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.04, ALogP 5.28, HBA 3, HBD 0, PSA 47.1, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccc(O)c(O)c1
InChIKey: GMDTYYFTZQHWON-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.73, ALogP 6.71, HBA 4, HBD 3, PSA 78.79, QED 0.28
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)nc1)c1ccccc1F
InChIKey: MNCQXFRGGAZCIK-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCc2ccccc2)cc(OC)c1O
InChIKey: SAJCFUSNBVSMDV-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: XJRABYCSGVKSNC-GHCZAOPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.57, ALogP 2.86, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(Cl)c2)CC1
InChIKey: IMXPYWSQVDUSBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 459.78, ALogP 5.26, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: PTQYXUFPQFSGGD-FTJBHMTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 603.56, ALogP 4.09, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cncc3ccccc23)n1
InChIKey: TWTXRDKVJJKFDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): Cc1ccc(-n2cc(C(=O)N3CCN(CCN4CCCC4)CC3)c(-c3ccccc3)n2)cc1
InChIKey: NFHREZKIVGRXQF-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.6, ALogP 3.7, HBA 5, HBD 0, PSA 44.61, QED 0.58
Compound (SMILES): CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Oc1ccccc1
InChIKey: YSCMIDONTAXUOO-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): CN(C)CCCNc1ncc2cc3cnccc3c(N)c2n1
InChIKey: DMOJZRQEFRSMBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.38, ALogP 2.12, HBA 6, HBD 2, PSA 79.96, QED 0.43
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccc3ccccc3c2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: BDMQLLWADULNEF-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 518.39, ALogP 2.62, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1
InChIKey: FNHZNJFNIFYHIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 393.49, ALogP 3.99, HBA 5, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cncc(F)c3)oc12
InChIKey: KDLAGYSQQQFFSB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 381.36, ALogP 4.17, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)c(F)cn(C3CCCO3)c2=O)cc1
InChIKey: JRJCDFNDSLVBOP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.32, ALogP 0.63, HBA 7, HBD 2, PSA 102.56, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCc2ccccc2OCCN2CCCC2)c1=O
InChIKey: NAIILALUCIFGCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 487.6, ALogP 3.52, HBA 7, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(C)C)nc1C(=O)N2C
InChIKey: GGOMKSBPCPRUQS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 591.79, ALogP 4.38, HBA 11, HBD 1, PSA 93.2, QED 0.45
Compound (SMILES): COc1cccc(CN2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: PGBNHUPLDJSTNP-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 494.61, ALogP 4.46, HBA 5, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](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](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: BRYSTUZXGZJDCV-NDFHKYBDSA-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 in presence of 0% HSA
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4739.4
Compound (SMILES): Cc1nc(Nc2cnc3c(c2)OCC(=O)N3C)cc2c1ncn2CC1CC1
InChIKey: PUQZTPDZIKRZRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.41, ALogP 2.64, HBA 7, HBD 1, PSA 85.17, QED 0.77
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Br)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: XITPMXLFDXMVAW-DBJAZQRGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat (unknown origin)
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 732.48, ALogP 6.98, HBA 4, HBD 1, PSA 91.75, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2Cl)c2nonc12
InChIKey: QAUYILNJPUVLOS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 333.69, ALogP 3.03, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2o1
InChIKey: QNWYFRUATVVXTP-FYJGNVAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 333.42, ALogP 5.39, HBA 5, HBD 1, PSA 50.42, QED 0.4
Compound (SMILES): CCN1CCC2(CC1)OCCN2C(=O)c1cn(-c2ccc(C)cc2)nn1
InChIKey: QVXDAANVMPDQPN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 1.86, HBA 6, HBD 0, PSA 63.49, QED 0.84
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIKey: VWHIXUNVQYUVTQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 411.81, ALogP 4.97, HBA 3, HBD 0, PSA 46.61, QED 0.67
Compound (SMILES): Nc1nc2sc(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: QXWUFUZJYLBZQF-LBPRGKRZSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIKey: RTTYEJCBYSIJNU-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 538.61, ALogP 2.58, HBA 10, HBD 5, PSA 183.94, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CC2(CN(c3ccccc3OC)C2)C1
InChIKey: ROCKWKXOVASNPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.51, ALogP 3.76, HBA 7, HBD 0, PSA 64.13, QED 0.55
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(c2ccccc2)CC1
InChIKey: JLWOPVLPVAICRX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.28, ALogP 4.27, HBA 4, HBD 2, PSA 64.93, QED 0.34
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)c1
InChIKey: PILBWKCUHSWTBM-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.42, ALogP 2.68, HBA 7, HBD 3, PSA 130, QED 0.43
Compound (SMILES): COC(C)(C)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: TYSAYLSRRFXTSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 594.62, ALogP 7.76, HBA 7, HBD 2, PSA 98.36, QED 0.18
Compound (SMILES): COc1ccc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: RUFUWPLGKAUIDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 by chemiluminescent enzyme method
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.54, ALogP 3.8, HBA 7, HBD 0, PSA 91.26, QED 0.56
Compound (SMILES): COc1ccc(-n2c(CC3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: VSICHSMKPKKHQA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.97, ALogP 5.02, HBA 6, HBD 0, PSA 66.12, QED 0.4
Compound (SMILES): CN1Cc2cccc(O)c2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: WHWAAAWFQRFASK-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.4, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C1COC1
InChIKey: UZEMSGMNRGZZRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.02, ALogP 4.28, HBA 6, HBD 0, PSA 75.88, QED 0.45
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1)c1ccccc1Cl
InChIKey: CZDJQGLKHQSGJF-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: LPIOKCZWTHCEHH-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.67, ALogP 7.42, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: OCAIWVBOBFRZBY-OWEDCIEKSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.59, ALogP 5.6, HBA 4, HBD 2, PSA 52.93, QED 0.42
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: BNOSAIZTNCKEMZ-YDFGWWAZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 220.18, ALogP 2.18, HBA 4, HBD 0, PSA 86.28, QED 0.57
Compound (SMILES): Cn1nccc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIKey: HKFSUSXWMZJXDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 587.97, ALogP 4.74, HBA 8, HBD 3, PSA 144.89, QED 0.26
Compound (SMILES): N#Cc1ccc(N2C(=O)C3(CCOC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: WBMUSHVQLUBMEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 238.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.43, ALogP 3.54, HBA 6, HBD 0, PSA 82.87, QED 0.49
Compound (SMILES): C[C@@H](c1nc(-c2cccc(F)c2)no1)N(C)C(=O)c1cc(C(F)(F)F)nn1C
InChIKey: ZZPPZRHHZMMAJV-VIFPVBQESA-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 = 6489 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.33, ALogP 3.46, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3ccc(F)cn3)cc2)c2cccn2n1
InChIKey: YAHDWMGWFBLQEU-RCZVLFRGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.51, ALogP 4.16, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): COC(=O)C(CC1CC1)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: FJYAWFFDUWSVNF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.96, ALogP 4.38, HBA 5, HBD 1, PSA 77.4, QED 0.55
Compound (SMILES): CCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1O
InChIKey: LLIJAGCYNHWIDA-UVTDQMKNSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 340.33, ALogP 2.97, HBA 6, HBD 1, PSA 82.06, QED 0.52
Compound (SMILES): N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc4c(c3)COC4=O)C2=S)cc1C(F)(F)F
InChIKey: PJQDXUAKQOPCBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 216.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.43, ALogP 4.31, HBA 5, HBD 0, PSA 73.64, QED 0.49
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(C#N)cc1)C(=O)OC2
InChIKey: MSWDVKDZSZKCSP-LNKIKWGQSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.47, ALogP 4.16, HBA 6, HBD 2, PSA 108.65, QED 0.51
Compound (SMILES): Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1
InChIKey: FIORNQUULAYLDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 494.39, ALogP 4.15, HBA 6, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C#N)ccc1F
InChIKey: MWDITUDLVMBLPB-CQSZACIVSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 461.93, ALogP 5.76, HBA 6, HBD 2, PSA 94.72, QED 0.39
Compound (SMILES): CNc1ncc2c(-c3cc(OC)cc(OC)c3)noc2n1
InChIKey: QREZUHZMDUCROX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.29, ALogP 2.34, HBA 7, HBD 1, PSA 82.3, QED 0.79
Compound (SMILES): COc1cc2cc(COCc3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)oc(=O)c2cc1OC
InChIKey: PRZOWIBPQONFFA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt-1 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 571.63, ALogP 4.64, HBA 9, HBD 0, PSA 121.06, QED 0.27
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(Br)cc1
InChIKey: DHMVFGZTRVZQFI-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 646.59, ALogP 5.18, HBA 10, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): C#Cc1nc(Nc2cccc(C(N)=O)c2)nc2[nH]cnc12
InChIKey: ZJIQAJKYTFTXRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): c1ccc(CCNC2Cc3ccccc3C2)cc1
InChIKey: JFGIPEJWTFQWTG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 237.35, ALogP 2.99, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): COc1ccccc1-n1cc(C(=O)NCC(C)(C)N2CCOCC2)c(-c2ccccc2)n1
InChIKey: YNJUFCYERXBKPA-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 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.54, ALogP 3.39, HBA 6, HBD 1, PSA 68.62, QED 0.62
Compound (SMILES): COc1ncc(-c2nc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZVESNAIQWJOHRS-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.57, ALogP 3.46, HBA 10, HBD 1, PSA 119.43, QED 0.4
Compound (SMILES): Cc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(Br)cc12
InChIKey: TZXHPBGONQJELK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.71, ALogP 4.58, HBA 6, HBD 2, PSA 97.62, QED 0.47
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: MUNWJTTXXMKZLU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 553.13, ALogP 4.87, HBA 7, HBD 3, PSA 85.66, QED 0.28
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)c(F)c2)C1
InChIKey: CHJDNSMGJXGZKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 660.67 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.84, ALogP 2.75, HBA 5, HBD 1, PSA 89.93, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3NC1CC2
InChIKey: MUAOWZOXUPYUNB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His/GST-tagged human p300 HAT (965 to 1810 residues) expressed in Sf9 insect cells using H3 peptide as substrate in presence of Ac-CoA measured after 60 mins
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.38, ALogP 3.18, HBA 5, HBD 3, PSA 70.95, QED 0.58
Compound (SMILES): CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIKey: CZZJCQPLINEEBE-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 39290 nM (pChEMBL 4.409999847412109)
Descriptors: MW 485.47, ALogP 3.92, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)c1
InChIKey: QZRHBOXSWQEYSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 18.71 nM (pChEMBL 7.730000019073486)
Descriptors: MW 532.67, ALogP 0.27, HBA 11, HBD 1, PSA 116.26, QED 0.51
Compound (SMILES): Nn1ccc(=O)[nH]c1=O
InChIKey: IILMINFWXULDNN-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN-thalidomide binding domain expressed in Escherichia coli by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 127.1, ALogP -1.75, HBA 4, HBD 2, PSA 80.88, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: YDMGPMNRVGWCQG-QERKEPTDSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-ANSRWPTSII-OH probe by fluorescence polarization based competition assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1307.55
Compound (SMILES): C=C(F)COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: TYHARJBXULAQSC-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 261.3, ALogP 3.36, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): CCN(CC)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)c1cc(C)cc(C)c1
InChIKey: APPVBAPTWOOGLM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 1770.7 nM (pChEMBL 5.75)
Descriptors: MW 430.59, ALogP 5.76, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5Cl)cc4)C3)C[C@H]2N1
InChIKey: BOIHDNIAHOPSAM-RTWAWAEBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-AG as substrate incubated for 15 mins followed by substrate addition and measured after 30 mins by mass spectrophotometry
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 460.36, ALogP 3.77, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CWOZZQKRNJWHSI-OUXCOFFLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1154.43
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3cnn(CC(C)(C)O)c3)nc3ccc(-c4c(C)noc4C)cc23)[C@@H](c2ccccc2)C1
InChIKey: UGPHEDWPSNQBFS-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 565.68, ALogP 4.95, HBA 9, HBD 1, PSA 113.41, QED 0.31
Compound (SMILES): CN1CCN(c2cc(CC(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: OJYJGFHUQDZCKA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 2.96, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): CN1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2C1=O
InChIKey: NVFPJOVGMQRLJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 316.3 nM (pChEMBL 6.5)
Descriptors: MW 462.42, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1c(O)cccc1O
InChIKey: IGAILSSVUFYIIG-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.73, ALogP 6.71, HBA 4, HBD 3, PSA 78.79, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: FQSSPYGJTWIFME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.49, ALogP 1.79, HBA 5, HBD 2, PSA 95.74, QED 0.69
Compound (SMILES): C=CC(=O)N(C(=O)C=C)c1ncnc2c1c(-c1ccc(-c3ccccc3)cc1)nn2C(C)(C)C
InChIKey: VUIOHWCWIKJOSI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.53, ALogP 5.15, HBA 6, HBD 0, PSA 80.98, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4c(nc5ccccc35)CCCC4)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: OCOGBPYFWRDLHI-RELWKKBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 13.94 nM (pChEMBL 7.860000133514404)
Descriptors: MW 731.94, ALogP 7.97, HBA 7, HBD 4, PSA 128.81, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc2ccccc12
InChIKey: WHUGWHDKPJKEDN-SIBVEZHUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.66, ALogP 3.11, HBA 5, HBD 5, PSA 149.26, QED 0.15