lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: WJQOAYZKXOJQHQ-TURUBQNYSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant by ITC analysis
Measurement: Kd = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 435.43, ALogP -2.49, HBA 8, HBD 7, PSA 173.37, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IQSWUJAPVWADPZ-NMUOTRIQSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Binding affinity to MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1398.57
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1nc(N)nc2[nH]cnc12
InChIKey: JJOLDUKDYUYQFP-SJCJKPOMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.93, ALogP 4.16, HBA 8, HBD 2, PSA 118.61, QED 0.39
Compound (SMILES): COCC[C@H](c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2cnnn2C)cn1
InChIKey: DBSRNSKYACTYPW-QGZVFWFLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 510.92, ALogP 2.37, HBA 11, HBD 0, PSA 128.3, QED 0.23
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2nc(Cc3ccccc3)n(C)n2)COc2ccccc21
InChIKey: VLICSIWZUFEAMK-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system incubated for 1 hr under shaking condition by Kinomescan method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.5, ALogP 2.36, HBA 6, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): CN1CCCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1
InChIKey: WRSQHVGGZJTQNJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 413.53, ALogP 4.35, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RBWVZGKOJYNSAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of His-tagged wild type ABL (229 to 500 residues) (unknown origin) expressed in baculovirus expression system using abltide as substrate in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 594.64, ALogP 4.63, HBA 6, HBD 3, PSA 106.67, QED 0.33
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: NBYYRZCTOHQDEA-PHLQUYMBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 710.53, ALogP 1.49, HBA 18, HBD 5, PSA 248.73, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1
InChIKey: UKTNTTZMSUXXMF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.47, ALogP 2.37, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(NC(=O)Nc4ccc(Oc5nc(NC6CCOCC6)ncc5Cl)cc4)CC3)nn2)cn1
InChIKey: TYENRVJMVUOECY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.1, ALogP 4.49, HBA 11, HBD 3, PSA 144.24, QED 0.26
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3cncn3)cc3cc[nH]c23)CC1
InChIKey: ISSQLXAYCGYKHE-JCNLHEQBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 383.45, ALogP 2.45, HBA 6, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccc(Cl)c3)cs2)cc1
InChIKey: QWHRQWXCIOHBMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.99, ALogP 5.98, HBA 4, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UUDXTFLGGDWHLA-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 0.0101 nM (pChEMBL 11)
Descriptors: MW 795.95, ALogP -1.3, HBA 10, HBD 15, PSA 370.43, QED 0.03
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(N2CC3CCC(C2)O3)c2nonc12
InChIKey: CSZDYBUVOMWPBK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 509.59, ALogP 3.08, HBA 8, HBD 2, PSA 126.66, QED 0.55
Compound (SMILES): COc1cccc2c1Sc1c(OC)cccc1C(OP(=O)([O-])OC1=Cc3cccc(OC)c3Sc3c(OC)cccc31)=C2.[Na+]
InChIKey: AMJQREBXNAKZHR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 634.67, ALogP 8.48, HBA 9, HBD 1, PSA 92.68, QED 0.19
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cc(O)ccc3F)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: UEOPDLSNUIJOSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.52, ALogP 4.92, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](OC(=O)OCc1ccccc1)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: KEXNDBLAKCVKHG-AHXFAESDSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.51, ALogP 3.39, HBA 10, HBD 2, PSA 141.12, QED 0.46
Compound (SMILES): [N-]=[N+]=NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LOUJUFOIAGUBJZ-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1060.31
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCCCC[C@H](N)C(=O)O
InChIKey: RIYMDHNAUKQPEJ-WUHRBBMRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.42, ALogP -1.86, HBA 10, HBD 6, PSA 185.95, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: QLCPKAMLKRMAOM-AFFHFKCISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1372.46
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CS(C)(=O)=O)cn2)c1
InChIKey: SRUPJGMACABRHF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro Assay: For determination of IC50 values, the reactions were carried out in 384-well white Polyplates (Perkin Elmer) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer).
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 471.54, ALogP 2.68, HBA 9, HBD 1, PSA 133.26, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIKey: KNGLMHKPIKLMDO-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.39, ALogP 0.69, HBA 5, HBD 3, PSA 95.86, QED 0.62
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4cc(F)cc(CN5CCNCC5)c4)n3)cnnc12
InChIKey: DMKDGVBLGDMHMJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 444.52, ALogP 3.76, HBA 8, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cc(C#N)c3cc(NC(=O)c4cc(=O)[nH]cn4)ccc32)cc1
InChIKey: ULDOZNVJKBHRDT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.41, ALogP 3.21, HBA 5, HBD 2, PSA 103.57, QED 0.56
Compound (SMILES): CCCCNC(=O)O[C@@H]1C[C@H]2O[C@@H](OC(=O)CCCCC3CCSS3)C[C@H]2O1
InChIKey: RCFGPZUQMRQWSU-FFDCSCEMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE preincubated for 30 mins followed by substrate addition using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.59, ALogP 4, HBA 8, HBD 1, PSA 83.09, QED 0.31
Compound (SMILES): Cc1cc(-c2cc(F)cc(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: HVZFCTSHGGGVCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 499.42, ALogP 4.12, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): CCn1cc(Nc2ccn3ncc(-c4ccc(OC)cc4)c3n2)cn1
InChIKey: MGPIBYPQNPPXEX-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 3.36, HBA 7, HBD 1, PSA 69.27, QED 0.61
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: RGTXIZZIPIKECI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 598.12, ALogP 5.47, HBA 10, HBD 1, PSA 107.81, QED 0.33
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ARRVODGSUAKAMF-NSHDSACASA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 298.27, ALogP 1.94, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): c1cnc2ccn(-c3ccncn3)c2c1
InChIKey: QKHXCTJHIZNFNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.21, ALogP 1.82, HBA 4, HBD 0, PSA 43.6, QED 0.6
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1
InChIKey: CLMUEOBXJXGCLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 638.24, ALogP 5.31, HBA 10, HBD 1, PSA 95.83, QED 0.28
Compound (SMILES): Cc1cccc(COc2cccc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2)c1
InChIKey: FPKBPHYZHFUQTD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: SPROVOMVRBWTCJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human Sirt5 incubated for 1 hr by FLUOR DE LYS fluorometric microplate reader assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.39, ALogP 1.1, HBA 6, HBD 5, PSA 170.1, QED 0.43
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)F)cc2)[nH]c1=O
InChIKey: BYWGQPADKNIGAJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.29, ALogP 2.29, HBA 3, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C2/C(=O)Nc3ccccc32)cc1
InChIKey: AIRPNACOHREJBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 358.38, ALogP 1.57, HBA 5, HBD 3, PSA 116.73, QED 0.72
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
InChIKey: PJKZQEQYLPNJGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 445.56, ALogP 4.72, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: IQCKJUKAQJINMK-SZBRSHHCSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1
InChIKey: ABPWTZVCPCJUAN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 7.553 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.1, ALogP 5.58, HBA 9, HBD 2, PSA 113.52, QED 0.33
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: YRXRDSTWPUJTLT-CUYOJZMFSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 750.87, ALogP 7.2, HBA 6, HBD 5, PSA 185.97, QED 0.08
Compound (SMILES): O=C(c1cc(O)ccc1Cl)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: LTXWYCQKCIHXJL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.91, ALogP 6.35, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: BBSLRRWTGBLAON-TURZUDJPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length HDAC1 (unknown origin) using fluorophore conjugated substrate by microplate reader assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 460.54, ALogP 4.24, HBA 7, HBD 3, PSA 119.81, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCN=[N+]=[N-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: QSFOHURNLGAWDN-ASDNTLDASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 4153.67
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OC(CO)CO)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: UBPMFDHRGACICG-YVCBRDFCSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 632.7, ALogP 0.13, HBA 14, HBD 5, PSA 228.14, QED 0.21
Compound (SMILES): NC(=O)C1CCN(C(=O)Cc2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: KXBVSBOHLCNVAP-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.57, ALogP 0.24, HBA 10, HBD 4, PSA 190.47, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: KUYNBCHRXOFGOX-OLTPLRMFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 749.31, ALogP 5.13, HBA 6, HBD 5, PSA 169.29, QED 0.08
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)O)CC1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: IZIKOAQRCBKOJI-SAIGFBBZSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 791.31, ALogP 8.26, HBA 8, HBD 2, PSA 138.67, QED 0.15
Compound (SMILES): CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(ncn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IBULKSSJWYOFBQ-PRIFARSNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.79, ALogP 7.74, HBA 4, HBD 1, PSA 55.12, QED 0.4
Compound (SMILES): CC1(C)C2CCC1(C)C(NCc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
InChIKey: ZCBVSUBUXNYHDC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in calcium efflux by Fluo-8AM dye based FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.58, ALogP 5.59, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): CN1C(=O)C(c2cccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: UCPFOTUAFAHQFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 430.52, ALogP 2.08, HBA 8, HBD 2, PSA 121.52, QED 0.65
Compound (SMILES): [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2cncs2)cn1
InChIKey: UDBRBOWRYPFBIN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 508.97, ALogP 4.46, HBA 9, HBD 0, PSA 101.25, QED 0.24
Compound (SMILES): CSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: LDTWDDDEUHIPTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 242.31, ALogP 2.48, HBA 5, HBD 1, PSA 64.69, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccccc2F)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: MFNSTODFKCZOGQ-VGEUQUDGSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 501.52, ALogP -0.02, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(N4CCCC4=O)cc3)c2c1
InChIKey: BLBCBVKPMLXTDM-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 322.32, ALogP 3.32, HBA 4, HBD 1, PSA 83.64, QED 0.8
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: MENVZXUPTOFKRC-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.55, ALogP 3.47, HBA 8, HBD 4, PSA 136.77, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LGODRTBAUSIWQH-RQIWQQLSSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1444.79
Compound (SMILES): CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OO
InChIKey: QTGQJWSRIFIEFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIIIbeta (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.01, ALogP 4.08, HBA 9, HBD 3, PSA 130.74, QED 0.22
Compound (SMILES): C[C@H](NC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: APEVIMNVMJPHEE-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.53, ALogP 5.64, HBA 5, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCCCC4)cc3F)c2cc1OC
InChIKey: ALJXOSDNGNBDSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 547.63, ALogP 6.5, HBA 8, HBD 2, PSA 99.53, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIKey: UNKOKUNFRCIYFW-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.43, ALogP 4.33, HBA 7, HBD 3, PSA 105.07, QED 0.46
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1-c1ccc(-c2c[nH]nc2-c2ccncc2)cc1
InChIKey: UTZZUELNWARHHF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): Fc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: JOBGDCABFDGXDZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.88, ALogP 4.46, HBA 6, HBD 2, PSA 62.31, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(C(=O)NC3C4CC5CC(C4)CC3C5)c3ccccc32)cc1
InChIKey: OINLVYRUBHWYKM-UHFFFAOYSA-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 fluorescence plate reader assay
Measurement: IC50 = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.55, ALogP 4.36, HBA 4, HBD 3, PSA 83.36, QED 0.4
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: MPKPBKDIGSQFSD-MSLKPCOTSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.32, ALogP -0.36, HBA 5, HBD 4, PSA 99.02, QED 0.57
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(COCCN2CC(CF)C2)cc1
InChIKey: AIQSNENHHRHAQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.62, ALogP 7.91, HBA 5, HBD 1, PSA 50.38, QED 0.14
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cncnc2)n(C2CCCC2)n1)NC1CCC1
InChIKey: MEXGNOALLDNWHF-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.66, ALogP 3.49, HBA 7, HBD 2, PSA 105.04, QED 0.53
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(OC)nc4)cc23)C1
InChIKey: HQLPQXMASARAFV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 2905 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.48, ALogP 3.18, HBA 7, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C(C)C)C4)ncnc3s2)cnc1OC
InChIKey: BEEFOOJDYHKEAX-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.51, ALogP 3.41, HBA 8, HBD 0, PSA 86.67, QED 0.59
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCCS(=O)(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: MZFGVWKQOUCJGT-PVCNHVIPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.95, ALogP 7.44, HBA 5, HBD 2, PSA 109.77, QED 0.21
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1S(N)(=O)=O
InChIKey: JXBSAEFWOYMIHW-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.32, ALogP 2.33, HBA 4, HBD 3, PSA 115.28, QED 0.56
Compound (SMILES): O=C(CNc1ccccc1C(F)(F)F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: RPYSCTMTXSWARQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.42, ALogP 3.17, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): CCOc1cccc(-c2cccc(C(=O)NC(CN)c3cccc(O)c3)c2)c1.Cl
InChIKey: SCSJIWMERXBQGP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.46, ALogP 3.89, HBA 4, HBD 3, PSA 84.58, QED 0.58
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@@H]2C[C@@H]21)c1ccc(Cl)cc1
InChIKey: RXNPEQZHMGFNAY-XLNTUCKNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.02, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)(=O)[C@H]23)cc1
InChIKey: UWBRRDSNOCDGEZ-RZUBCFFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 502.55, ALogP 1.05, HBA 8, HBD 1, PSA 128.31, QED 0.42
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc5nnn(C(C)C)c5c4)n3)cc21
InChIKey: CZXZJRKJVDKIRZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.62, ALogP 3.79, HBA 10, HBD 1, PSA 110.53, QED 0.38
Compound (SMILES): Fc1cc(F)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: XVEJCJVWRORYPM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 4.77, HBA 4, HBD 2, PSA 75.18, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)cc1
InChIKey: RNSVBFGDIGZJJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.46, ALogP 3.72, HBA 7, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)C(=O)NCC2)c1ccccc1
InChIKey: YTKUGIDWRNFGJK-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.32, ALogP 1.85, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1
InChIKey: BZBSFTDJDLHACY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 512.65, ALogP 4.83, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): CCc1ccccc1Oc1ncnc2c1CCN(C1=C(Cl)C(=O)NC1=O)C2
InChIKey: BKWXXSCGFKKITJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 384.82, ALogP 2.3, HBA 6, HBD 1, PSA 84.42, QED 0.81
Compound (SMILES): Nc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: WIHIMICVVOCQNM-NXCFDTQHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.44, ALogP 5.73, HBA 5, HBD 3, PSA 96.02, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3ccc(F)cc23)n[nH]1
InChIKey: OXGXNETUTGXURX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.37, ALogP 4.43, HBA 5, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3OC)c2cc1OC
InChIKey: XYYWWMRIDSREBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 531.61, ALogP 5.59, HBA 9, HBD 2, PSA 108.76, QED 0.29
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)s1
InChIKey: FRFQGKQMMNGOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.7, ALogP 4.88, HBA 2, HBD 2, PSA 27.82, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc3ccccc3n2)[C@@H](O)[C@H]1O
InChIKey: HPVNMCUVZSCHKE-WUASKDLJSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 508.54, ALogP -0.12, HBA 12, HBD 5, PSA 198.76, QED 0.2
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: SAPOEGVVBKMYML-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.4, ALogP 6, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: QFNOOSHKLQNSLU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 71.61 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.06, ALogP 3.59, HBA 10, HBD 2, PSA 128.23, QED 0.31
Compound (SMILES): CN(C)c1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: UYGZIOFKGWBQOL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 357.41, ALogP 4.9, HBA 4, HBD 1, PSA 53.68, QED 0.57
Compound (SMILES): Cc1cc2nc(-c3cnc(N)s3)c(-c3cnc(N)s3)nc2cc1C
InChIKey: LFOFGEUSKPLUCX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using MCA-SEVNLDAEFR-Ednp-KRR-NH2.3TFA as substrate incubated for 2 hrs by Varioskan-flash multimode plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.46, ALogP 3.66, HBA 8, HBD 2, PSA 103.6, QED 0.57
Compound (SMILES): c1ccc(-c2nnc(NCc3cccnc3)nc2-c2ccccc2)cc1
InChIKey: YLPXVRBDGXNFQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.4, ALogP 4.21, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4C(=O)c5ccccc5C4=O)c3)ccn2)c1
InChIKey: KTEDETIDNJUQIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 769.81, ALogP 7.63, HBA 10, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): CC(=O)COc1cc(C)cc2cc(-c3ccc(C)cc3)c(=O)oc12
InChIKey: RPSQKVZJOPPKAN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells measured by radioligand competition assay
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.36, ALogP 4.04, HBA 4, HBD 0, PSA 56.51, QED 0.68