lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: JLLLTJRYNNJMAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 4176 nM (pChEMBL 5.380000114440918)
Descriptors: MW 308.38, ALogP 3.05, HBA 5, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NC1CCC(F)(F)CC1
InChIKey: MGBKNYVKMVRDET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 600.5, ALogP 6.64, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): N#Cc1cccc(-c2ccnc(NC(=O)[C@@H]3CN(C#N)CCO3)c2)c1
InChIKey: IJZANVYABZUAMF-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 333.35, ALogP 1.74, HBA 6, HBD 1, PSA 102.04, QED 0.86
Compound (SMILES): C[C@H](O)[C@@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: PRWQQLFMBINSAW-XHDPSFHLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.38, ALogP 1.25, HBA 6, HBD 4, PSA 112.88, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: CVMSSLGUIYMPKL-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.74, ALogP 5.18, HBA 5, HBD 0, PSA 57.38, QED 0.61
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc2c1
InChIKey: LRULWXJWLVHMDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.36, ALogP 2.51, HBA 5, HBD 1, PSA 75.6, QED 0.73
Compound (SMILES): Cl.NCc1cc(Oc2cccc3c2CCC(=O)N3CC(=O)O)nc(C(F)(F)F)c1
InChIKey: YJHCGJCAXZZSHT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.34, ALogP 2.72, HBA 5, HBD 2, PSA 105.75, QED 0.81
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3ccc(Br)cc3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: SZXWJWHUBJJRJN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.27, ALogP 3.06, HBA 7, HBD 2, PSA 122.99, QED 0.45
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1
InChIKey: ANVXBYYJLUQIHR-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 483.5, ALogP 3.22, HBA 8, HBD 3, PSA 115.09, QED 0.49
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: DPXKHNXMSDJIPP-KXFZPIQESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.66, ALogP 2.23, HBA 5, HBD 4, PSA 130.55, QED 0.42
Compound (SMILES): Cc1cc(O)n2cc(-c3ccc(Br)cc3)nc2n1
InChIKey: VSYUGGPBMASSKJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): COc1ccc(-c2cnc(-c3nc(C(=O)N[C@@H](C)c4ccc(C(=O)NO)cc4)c(C4CC4)s3)s2)cc1
InChIKey: UKSQDSBVFNMTIY-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6/GST-tagged human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 520.64, ALogP 5.43, HBA 8, HBD 3, PSA 113.44, QED 0.21
Compound (SMILES): CCN(CCCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: NEOMFPFEJLOQMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.42, ALogP 3.89, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Fc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: NSQWLVVXRASFFJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.38, ALogP 5.24, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): Cc1ccc2oc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1
InChIKey: YELQTRSATJAPHL-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 432.53, ALogP 3.05, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): O=c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[s+]([O-])[nH]1
InChIKey: SOLZPTFXHPJQED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.96, HBA 5, HBD 1, PSA 94.99, QED 0.56
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cn4)n[nH]c3n2)c1Cl
InChIKey: NNMCDXNSUYOWMY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 542.43, ALogP 4.35, HBA 8, HBD 2, PSA 108.5, QED 0.37
Compound (SMILES): Cc1cc(-c2cccc(N)c2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: NDQWOUCHCYCCOZ-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.33, ALogP 3.05, HBA 4, HBD 2, PSA 72.55, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
InChIKey: RYANBKAVEFUKLN-NZOYNQROSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 804.95, ALogP 7, HBA 9, HBD 4, PSA 183.87, QED 0.12
Compound (SMILES): CC1(Nc2nc(-c3ccncc3)nc3cnccc23)COC1
InChIKey: LCYSQYUKFGGZIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.33, ALogP 2.29, HBA 6, HBD 1, PSA 72.82, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DNHGHYXMDQISDD-IJNRBTQJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2605.97
Compound (SMILES): COc1ccc(-c2nc(NCCCOc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: TWKBVXZPWKPRIH-CXUHLZMHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.58, ALogP 5.79, HBA 6, HBD 4, PSA 108.5, QED 0.08
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCC4)c(C(F)(F)F)c3)C2)n1
InChIKey: JJLDJDOYIRUSGW-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 449.48, ALogP 3.14, HBA 6, HBD 3, PSA 85.42, QED 0.63
Compound (SMILES): CC(C)c1c(-c2cnn(C3COC3)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: KEISHTWDURHGKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.34, ALogP 1.45, HBA 7, HBD 1, PSA 101, QED 0.79
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)O)cn1
InChIKey: SXLPFWZYLILNEJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.55, ALogP 3.3, HBA 8, HBD 3, PSA 128.18, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: HTDMRGOZZHCMHP-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 224.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 486.37, ALogP 4.55, HBA 5, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): COc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: ADSKAONDSZIODQ-UUOWRZLLSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.48, ALogP 4.5, HBA 6, HBD 0, PSA 80.38, QED 0.63
Compound (SMILES): C[n+]1ccc(/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.[I-]
InChIKey: OOLPUTMRIBNRLU-DPPASDPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 520.65, ALogP 4.79, HBA 3, HBD 2, PSA 71.31, QED 0.28
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc([C@@H]2CCN(c3nnc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)C2)nn1
InChIKey: HNAUHXMQQVBXLM-OAHLLOKOSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 569.57, ALogP 3.24, HBA 10, HBD 2, PSA 138.78, QED 0.33
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LFHDCICEHUVSIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.5, ALogP 4.82, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCN3CCOCC3)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: PVQVMMRCGGHHCH-HYFFOGBASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 601.36, ALogP 5.26, HBA 7, HBD 2, PSA 84.56, QED 0.38
Compound (SMILES): c1ccc(CNc2ccn3ncc(-c4ccc5c(c4)OCO5)c3n2)cc1
InChIKey: QIXPMVFYYFYHOI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 60.68, QED 0.61
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccc2[nH]ccc2c1
InChIKey: QOISOOHIVJLDFS-SNVBAGLBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.45, ALogP 4.29, HBA 5, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): COc1cc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(/C=C/C#N)cc3C)c2cc1OC
InChIKey: JZWWKCUXZXWRSL-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as template/primer incubated for 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.54, ALogP 6.16, HBA 8, HBD 2, PSA 115.88, QED 0.3
Compound (SMILES): Cn1c(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: MEGQYKYDJTYLGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.32, ALogP 3.21, HBA 6, HBD 2, PSA 76.26, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1
InChIKey: HDBQJANDMNFBER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2422 nM (pChEMBL 5.619999885559082)
Descriptors: MW 596.63, ALogP 6.84, HBA 8, HBD 2, PSA 92.79, QED 0.22
Compound (SMILES): O=C(O)c1cc2sc(NC(=O)c3ccccc3Sc3ccc(C(F)(F)F)cc3)nc2cc1O
InChIKey: BCOMBAJCFYTNKK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of His-tagged DENV2 NS2B-NS3 serine protease expressed in Escherichia coli BL21 using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 490.48, ALogP 6.12, HBA 6, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): COc1cccc(NCc2cc3cc(C)c(C)cc3[nH]c2=O)c1
InChIKey: WTLAVBAIIMUMRM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 308.38, ALogP 3.77, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)c(=O)c1
InChIKey: WQYNGHCTCNHZEQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.6, ALogP 4.91, HBA 5, HBD 2, PSA 92.67, QED 0.27
Compound (SMILES): Cc1ncc(CNNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)s1
InChIKey: ADTKNZVLBWIFES-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN2A receptor expressed in HEK cells assessed as reduction in 3 uM glycine/glutamate-induced intracellular calcium flux preincubated for 10 mins followed by glycine/glutamate addition and measured for 3 mins by Fluo-8-AM dye based fluorescence assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.94, ALogP 1.95, HBA 8, HBD 3, PSA 125.97, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: LEWYTJCBWXMFLH-YRSGHUJTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1838.13
Compound (SMILES): O=C(NCCCCC[C@H](NC(=O)[C@@H]1C[C@@H](N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O)NC1CCCCC1.O=CO
InChIKey: LUOYBBAVVQZUJX-OLPKZNLRSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 772.84
Compound (SMILES): CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC1=O
InChIKey: XVKZZPSGTMFYQU-XPSSNHOVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 2939.58
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N)nc1N
InChIKey: VTLAFUVKZLBWSY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 3136 nM (pChEMBL 5.5)
Descriptors: MW 339.28, ALogP 0.95, HBA 6, HBD 5, PSA 156.79, QED 0.4
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(F)c2)Oc2cccc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: DVHNNTXCWWOHEV-PKTNWEFCSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.686 nM (pChEMBL 9.15999984741211)
Descriptors: MW 706.64, ALogP 4.58, HBA 7, HBD 3, PSA 146.62, QED 0.16
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N(C)C)nc3)c(O)cc2Br)C1=O
InChIKey: OREXMDWEOIPYHB-WCSRMQSCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 465.33, ALogP 3.26, HBA 8, HBD 1, PSA 95.86, QED 0.67
Compound (SMILES): CCOc1ccc(F)cc1C1CC1CN(CC)CCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: IETMHRUDOYHWHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 380.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.64, ALogP 5.63, HBA 6, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n(-c2ccccc2)c(=O)n3C)c(C)c1
InChIKey: GDCYSLURZVYCII-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 361.41, ALogP 3.18, HBA 7, HBD 1, PSA 73.97, QED 0.6
Compound (SMILES): N=C(N)c1ccc(NC(=O)N2CCCNC2=O)cc1
InChIKey: BLXVXZWUIZDGCE-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 0.92, HBA 3, HBD 4, PSA 111.31, QED 0.47
Compound (SMILES): O=c1c2ccccc2sn1CCCCCCN1CCCCC1
InChIKey: ZJIULELKNQHSFL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 318.49, ALogP 4.11, HBA 4, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(CCCOc1cccc(Cl)c1)Nc1ncc(Cl)s1
InChIKey: ZPDOJULGDJLGDW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.22, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3cccc(Br)c3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: ZMQUVDBNYHTKIO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 468.27, ALogP 3.06, HBA 7, HBD 2, PSA 122.99, QED 0.45
Compound (SMILES): Cl.NCc1cc(=O)c2cc(Br)ccc2o1
InChIKey: QMJXGDXVTXVPEF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 254.08, ALogP 2.01, HBA 3, HBD 1, PSA 56.23, QED 0.85
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIKey: NOIFXJYFPFGOKY-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 8492 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.32, ALogP 1.81, HBA 7, HBD 2, PSA 142.76, QED 0.63
Compound (SMILES): CC1(Nc2nc(-c3ccncc3)nc3c(Cl)nccc23)CC1
InChIKey: RLWYFPYOBNIXQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 311.78, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.75
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: BCULUEABCPBZSB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.26, ALogP 3.63, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): c1ccc(CN2CCC(NCc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: GDXCRIDZLHKBAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.52, ALogP 5.25, HBA 4, HBD 1, PSA 41.3, QED 0.48
Compound (SMILES): CC(=O)NCSC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: YETXXEIUASCWTL-IRNROPRSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 2539.12
Compound (SMILES): COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(S(=O)(=O)c1ccc(F)cc1F)C3
InChIKey: ZSCVKLZMVFBILS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.53, ALogP 4.61, HBA 7, HBD 1, PSA 84.42, QED 0.43
Compound (SMILES): CCCNc1nc(-c2c[nH]c3ncccc23)nc2cnccc12
InChIKey: FQPKRCOENNAZBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 304.36, ALogP 3.39, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): NC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(Cc4ccc(-n5cccn5)cc4)c3c2)C1
InChIKey: AVNJFGNKJILTLF-SFHVURJKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 443.51, ALogP 2.72, HBA 7, HBD 2, PSA 106.38, QED 0.47
Compound (SMILES): O=C(COc1cccc(Br)c1)N[C@H]1CCSC1=O
InChIKey: HXJOCNJSIGGJQD-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Activation of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 330.2, ALogP 1.98, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIKey: OGYFEKDOKSVIOK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 427.43, ALogP 4.14, HBA 5, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3ccccn3)o2)C1=O
InChIKey: SENCRKGGJNPLNR-XFXZXTDPSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 346.43, ALogP 4.27, HBA 6, HBD 0, PSA 63.41, QED 0.77
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(CN2CCOCC2)c1
InChIKey: YKLWTSCACFEVGD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 517.63, ALogP 3.92, HBA 8, HBD 3, PSA 108.84, QED 0.35
Compound (SMILES): O=C(Nc1nc2cc(-c3cnc4ccccc4c3)ccn2n1)c1cccc(Cl)c1
InChIKey: ROWXKBQNPAEMIN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.84, ALogP 4.85, HBA 5, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: XGTJWUIMMWSYOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.96, ALogP 2.79, HBA 5, HBD 2, PSA 98.49, QED 0.68
Compound (SMILES): Clc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)o3)o2)cc1
InChIKey: SWKJNOXVYRUXGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.81, ALogP 4.13, HBA 8, HBD 0, PSA 90.73, QED 0.48
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cn1nc(C)cc1C(F)(F)F
InChIKey: DSDRGQXODRSCSZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.44, ALogP 3.2, HBA 9, HBD 2, PSA 122.11, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: DZEKKRSPIVXYAJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 256.3, ALogP 2.63, HBA 3, HBD 1, PSA 65.21, QED 0.91
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@@H](F)C1
InChIKey: HOQGZKUBNCAZBE-GHMZBOCLSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.41, ALogP 1.61, HBA 6, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): c1ccc(Oc2ccccc2-c2nc3ccncc3s2)cc1
InChIKey: QOMZPLSHSJCHMP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 304.37, ALogP 5.15, HBA 4, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4F)s3)nc2c1
InChIKey: MRPGFBIAKSFJMZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 3.93, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(C(C)C)CC4)cc23)c1
InChIKey: OMMMBYUOPSQKRA-HXUWFJFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.61, ALogP 6.32, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2nccnc2N)cc(C)n1
InChIKey: AXURTRSFJUJYNQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 263000 nM (pChEMBL 3.5799999237060547)
Descriptors: MW 243.27, ALogP 1.32, HBA 5, HBD 2, PSA 93.79, QED 0.83
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cc(C2CC2)cc(C2CC2)c1
InChIKey: GFFHNLZRKMVIGK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 498.63, ALogP 5.84, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(P(=O)(O)O)P(=O)(O)O
InChIKey: IXSZNZGPRCCCFS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.36, ALogP 2.22, HBA 4, HBD 4, PSA 149.2, QED 0.27
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)c(Cl)c3)nccc2c1
InChIKey: CONXPSOEIRZIBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 428.82, ALogP 4.26, HBA 4, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): CC[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPJSPVUFOOUJHO-XWXSNNQWSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(O)CC2c3ccccc3-c3cncn32)CC1)c1ccccc1
InChIKey: GGPLEOHHSWNDKN-HHVDKCBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.19, HBA 4, HBD 2, PSA 67.15, QED 0.67
Compound (SMILES): CCc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: HYGFVHOHMCNSIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His tagged HDAC1 expressed in baculovirus infected insect cells assessed as decrease in deacetylation of FLUOR DE LYS Green substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.5, ALogP 5.38, HBA 3, HBD 2, PSA 55.12, QED 0.46
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1)NC1c2ccccc2-c2ccccc21
InChIKey: XPDONPVPMREEAO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 377.45, ALogP 5.64, HBA 2, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): O=C(CCc1csc(/C=C/c2ccc(Cl)cc2)n1)NO
InChIKey: HXBASEBNOLHHFN-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 19573 nM (pChEMBL 4.710000038146973)
Descriptors: MW 308.79, ALogP 3.4, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ccnc2c1
InChIKey: VBSDNKDEIMVTQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.43, ALogP 5.16, HBA 4, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C(CC(=O)O)C3)c1
InChIKey: NKFOEENJOQSJLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 509.48, ALogP 5.11, HBA 4, HBD 1, PSA 83.91, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: GIROXVSQMYSCRZ-OWJANBOOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1675.91
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
InChIKey: RVGGAZXHUJQQLD-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.44, ALogP 3.48, HBA 7, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): O=C(CSc1nc2ncccc2o1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YMFMDFSWHDINHA-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.5, ALogP 1.97, HBA 8, HBD 1, PSA 114.63, QED 0.59