lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CN(C(C)C)CC5)nc3c2)cnc2c1NCCO2
InChIKey: GZYJHUFMLNUUDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 481.6, ALogP 4.9, HBA 8, HBD 3, PSA 101.22, QED 0.35
Compound (SMILES): Cc1ccc([C@H]2CC(=O)N(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)C2)cc1
InChIKey: QEOPNYRWUYSORT-DWUHQNGNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.72, ALogP 5.44, HBA 3, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): Cc1c(-c2nnc(Nc3cccc(CNCCO)c3)o2)cccc1-c1cccc(C(=O)Nc2ccc(CNCCO)cn2)c1Cl
InChIKey: YBWPIGGOOZDUHK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 628.13, ALogP 4.92, HBA 10, HBD 6, PSA 157.46, QED 0.09
Compound (SMILES): OC(CNCc1ccc(C(F)(F)F)cc1)Cn1c2ccccc2c2ccccc21
InChIKey: OIDCNIABSGKSPC-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 398.43, ALogP 4.96, HBA 3, HBD 2, PSA 37.19, QED 0.48
Compound (SMILES): COc1cc(OCCCN2CCN(C)CC2)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: WQMITZYICZVCBD-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 456.5, ALogP 2.6, HBA 9, HBD 3, PSA 115.84, QED 0.36
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ccc(C(N)=O)nn1
InChIKey: IHXCMXLVLWYBFM-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.57, ALogP 1.48, HBA 11, HBD 4, PSA 197.96, QED 0.21
Compound (SMILES): O=Cc1ccc(C2Nc3ccccc3-c3cc(-c4ccccc4)nn32)c([N+](=O)[O-])c1
InChIKey: BGYIDPKZXMZRFF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate pre incubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometer analysis
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.41, ALogP 4.91, HBA 6, HBD 1, PSA 90.06, QED 0.3
Compound (SMILES): C[C@]12O[C@H](C[C@@H](N)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: PLLCDOZPSWBFLR-QZWFZWIRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.47, ALogP 3.08, HBA 7, HBD 3, PSA 111.51, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cn1cc(C2CC2)nn1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: GMIKCWXFMQIZAB-OPJKSABVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 848.3, ALogP 1.04, HBA 11, HBD 6, PSA 264.88, QED 0.12
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ncccn4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: KTRSHJPFQQPOGW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 478.32, ALogP 4.56, HBA 7, HBD 3, PSA 130.09, QED 0.37
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccc2c(c1)OCO2
InChIKey: AWPYRHJNWKQSLV-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of recombinant human wild-type VKORC1 expressed in Pichia pastoris membrane incubated for 30 mins in presence of presence of dithiothreitol by LC-APCI/MS/MS analysis
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 296.28, ALogP 2.82, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Br)cc2)s1
InChIKey: CFCLMRNBQINOPU-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 669.48, ALogP 4.78, HBA 11, HBD 4, PSA 159.68, QED 0.05
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(F)ccc2n1
InChIKey: JUTSXDSWTQKROL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 335.43, ALogP 5.42, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1cc[nH]n1)cn2[C@@H]1O[C@H](/C=C/CCCNCC23CC(F)(C2)C3)[C@@H](O)[C@H]1O
InChIKey: HCIOCTHPLCWEMM-XDXSQGEBSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 483.55, ALogP 1.84, HBA 9, HBD 5, PSA 147.13, QED 0.23
Compound (SMILES): C#CC(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12
InChIKey: OLEOCPIYXWADHD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.32, ALogP 2.06, HBA 6, HBD 2, PSA 89.27, QED 0.65
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN5CCCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: NEAISYLKENOCHT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.72, ALogP 3.65, HBA 8, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): COc1cccc(COc2ccc(CNc3ccccc3)c(O)c2)c1
InChIKey: XRMOYYTWJWDSPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 335.4, ALogP 4.59, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(N[C@H]3CC[C@H](N)C3)n3nccc3n2)cc1
InChIKey: VXFNVBBMVHHDNK-KBPBESRZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 323.4, ALogP 2.7, HBA 6, HBD 2, PSA 77.47, QED 0.77
Compound (SMILES): Br.N=C(NCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIKey: JUCGTAHVTSLECR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal his6-tagged recombinant human iNOS expressed in Escherichia coli preincubated for 15 mins followed by NADPH addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.46, ALogP 3.51, HBA 5, HBD 3, PSA 125.19, QED 0.24
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1cccnc1
InChIKey: XDCPJVCUZBKMDK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 289.2
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2OC)[C@H]1NC(C)=O
InChIKey: ZOXMQVJQMDEBJT-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.61, ALogP 4.21, HBA 5, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCCN3CC(CF)C3)c2)N1CC1(F)COC1
InChIKey: LPMDANWILQUQHS-PIIWDFAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 495.61, ALogP 4.91, HBA 4, HBD 1, PSA 40.73, QED 0.43
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CCN)CCN42)c1C(F)(F)F
InChIKey: TZWAPOYOWJCIDV-IRXDYDNUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 635.09, ALogP 3.49, HBA 10, HBD 2, PSA 135.96, QED 0.41
Compound (SMILES): Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21
InChIKey: FDGSJHYUFWVNID-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.35, ALogP 1.51, HBA 7, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): CCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: CVMPFWYPLJIEOS-VIFPVBQESA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.42, ALogP 2.74, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nn(C)cc4c3)c3ccccc3n2)n1
InChIKey: AQGQTUBHTOJOOY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1cn(C)cn1)c1nnc(C)n1-2
InChIKey: WQOHYQKCKHFIMI-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 494.02, ALogP 4.24, HBA 8, HBD 1, PSA 89.99, QED 0.45
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: MQEGGLKJFKEMEC-OAHLLOKOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccccc2)cc2c(=O)[nH]cnc12
InChIKey: MTSPQDQTPMIQAK-VOTSOKGWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 292.29, ALogP 2.79, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): Cc1cc(OCCCN)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: MDDSHOPEUMCWLW-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.49, ALogP 4.27, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): Cc1ccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c2c1NC(=O)c1cc(Cl)c(O)c(Cl)n1
InChIKey: QQPIZIXPGNXBMV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.3, ALogP 5.31, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): [O-][n+]1cccc(CCOc2cccc(Cl)c2Cl)c1
InChIKey: VQVVNGSSCWQEPZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.14, ALogP 3.25, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1cc(F)cc(F)c1
InChIKey: ZHPIZHFSDYXJQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 568.59, ALogP 2.84, HBA 9, HBD 4, PSA 158.19, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3cccc(N4CCOCC4)c3)c2)cc1
InChIKey: JUJSCLVYZFJTFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 432.48, ALogP 2.63, HBA 6, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NC3CCN(CCc4ccccc4)CC3)c2)s1
InChIKey: DPDMSVKJFCUGAH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.6, ALogP 4.62, HBA 5, HBD 2, PSA 84.66, QED 0.54
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIKey: PKFJQMMDRBHBBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7819 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): COc1cccc(-c2nc(Oc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: RVFGETBJOIHXGR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.29, ALogP 3.87, HBA 5, HBD 1, PSA 69.26, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(C(=O)N4CCCC4)cc3n2)CC1
InChIKey: IHZVLHXNXBFABL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.51, ALogP 1.7, HBA 6, HBD 1, PSA 95.5, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: KHFCLOWVNXOOHV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.59, ALogP 3.31, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): CCOC(=O)Cn1cccc1CC1c2ccccc2N(c2c(Cl)cccc2Cl)C1O
InChIKey: DYGNZIHSNBDXBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 445.35, ALogP 5.15, HBA 5, HBD 1, PSA 54.7, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)CC(=O)NC1CCCc2c1[nH]c1ccc(F)cc21.O=CO
InChIKey: QORNYTIHWIURKH-QLVYJNRTSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.44, ALogP 3.56, HBA 2, HBD 3, PSA 70.91, QED 0.78
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)NC3CCCCC3)CC2)n1
InChIKey: LZWPZQZKYLVGRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 660.82, ALogP 4.19, HBA 11, HBD 1, PSA 100.88, QED 0.35
Compound (SMILES): NC(=O)Cn1c(=O)n(C2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)c2ccccc21
InChIKey: OGMQHFDBAUCKIB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.87, ALogP 3.44, HBA 5, HBD 1, PSA 90.33, QED 0.62
Compound (SMILES): C[C@H](Nc1ccc(NS(=O)(=O)N(C)C)c(Nc2ccc3[nH]nnc3c2)n1)[C@@H](c1ccccc1)N(C)C
InChIKey: OSHFNYVAVRLUHJ-HJPURHCSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 509.64, ALogP 3.42, HBA 8, HBD 4, PSA 131.17, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: LBQSIZYFXKPLDU-ZETCQYMHSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 1.96, HBA 5, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): N=c1cc(N)nc2sc(NC(=O)c3cccs3)nn12
InChIKey: ZPZWSXHAZFZEAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.35, ALogP 1.17, HBA 8, HBD 3, PSA 109.16, QED 0.66
Compound (SMILES): C#Cc1cccc[n+]1C
InChIKey: KTTGUZOLWPMJBL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 118.16, ALogP 0.49, HBA 0, HBD 0, PSA 3.88, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: KZVAKSHUKOLEJK-RBUKOAKNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 306.41, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): C[C@H]1COCCN1Cc1ccccc1C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QVQHBGVZWSZWMZ-SXMXNQBWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)N1CCC[C@H](Nc2nccc(-n3c(CC#N)cnc3-c3ccc(Cl)c(Cl)c3)n2)C1
InChIKey: DNUIJDUIEIJBJM-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.45, ALogP 5.15, HBA 7, HBD 1, PSA 99.73, QED 0.51
Compound (SMILES): CCOC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: MJGQOHCTNGEHDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused JAK1 (866 to 1154 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.88, ALogP 3.82, HBA 7, HBD 3, PSA 119.23, QED 0.47
Compound (SMILES): CN(C)Cc1cc(F)cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: UYOFYOQGMKDZDE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 431.53, ALogP 3.38, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCN[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: BPWFZVHRVMSJIY-QFIPXVFZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.59, ALogP 3.57, HBA 8, HBD 2, PSA 87.97, QED 0.38
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: IILBQLFZZMUWAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 885, ALogP 3.06, HBA 16, HBD 5, PSA 229.02, QED 0.05
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)cc2F)C1
InChIKey: UWDJRDDEKRQJCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.39, ALogP 4.55, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): Fc1ccc(CC(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: FCUFGTSUWLZNGY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.36, ALogP 4.34, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): O=C1CC2(CN(CCc3ccc4ccccc4c3)C2)CN1c1ccccc1
InChIKey: FSWMIXUWEMKLOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.47, ALogP 4.12, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)oc2c1
InChIKey: PAJMGZCYEHGLCU-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 445.47, ALogP 2.32, HBA 6, HBD 1, PSA 103.42, QED 0.49
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)cc1Nc1ccccc1
InChIKey: NVQNERMTPMUUMD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 404.43, ALogP 2.19, HBA 9, HBD 2, PSA 119.1, QED 0.51
Compound (SMILES): C=C1C(=O)[C@@]23C(CC[C@@H]1[C@H]2OC(=O)Nc1cccc(Cl)c1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: JNXMUVJYCUGTRO-AXLRKOCXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 518.01, ALogP 3.29, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): Cc1cc(-c2scnc2C)c(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: CNYARHCDHRBYBK-HPRJPVNHSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.68, ALogP 3.74, HBA 6, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(C)(=O)=O)n4)CCN(C(=O)OC(C)(C)C)CC3)nc2)n1
InChIKey: BOPWEJGYIZUONF-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 598.69, ALogP 3.01, HBA 11, HBD 2, PSA 178.49, QED 0.39
Compound (SMILES): CC(C)OC(=O)[C@@H](Cc1cnccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: NKNRKDNXVIOUHU-HXUWFJFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C1CC1
InChIKey: NWBRFGPTTHWJSA-AEJSXWLSSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 256.3, ALogP -0.75, HBA 5, HBD 2, PSA 92.86, QED 0.65
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21
InChIKey: UYLCMFFNTCBIBW-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.28, ALogP 0.68, HBA 5, HBD 2, PSA 90.01, QED 0.58
Compound (SMILES): COC(=O)Cc1csc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)n1
InChIKey: ZTBZEAPTEYKBRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.57, ALogP 2.33, HBA 11, HBD 1, PSA 128.96, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: YDUJMIZEUWJICH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 412.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1CC2(CC2)CN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: SMDXJQFXIWBAQY-WOPDTQHZSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.38, ALogP 0.27, HBA 5, HBD 2, PSA 92.86, QED 0.71
Compound (SMILES): CN[C@@H](CNc1nc(NC(C)(C)C)c2cnn(C)c2n1)c1ccccc1
InChIKey: JCKAAQWAFNKKAQ-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 353.47, ALogP 2.95, HBA 7, HBD 3, PSA 79.69, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: QBVGMPMJNHYLMI-TVQRCGJNSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 382.32, ALogP 3.81, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CNCCN(C)Cc1cc(-c2ccc(NS(=O)(=O)C3CC3)cc2)ccn1
InChIKey: YNTUACQHMAOPMF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): COc1cccc2oc(-c3ccccc3C)cc(=O)c12
InChIKey: YZPZIGWGFZHEQW-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=C(O)c1cc(I)c2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: CNHCWDZOKHBTEF-UHFFFAOYSA-N
Target: DNA adenine methylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEE8
Assay: Inhibition of recombinant N-terminal 6-His tagged Escherichia coli DAM using ODN1 and ODN2 as substrate incubated for 20 mins in presence of S-adenosyl-L-methionine by high-throughput FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.16, ALogP 2.53, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Br)cc1
InChIKey: DKRXSSGYHOLPAB-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.28, ALogP 3.1, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1ccc(OCC(C)(C)O)cc1
InChIKey: GJYRPTXMVJITSV-OLKXTWABSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.56, ALogP 4.5, HBA 4, HBD 3, PSA 69.92, QED 0.68
Compound (SMILES): Cn1cc(C(=O)N2CCCC2)cc(NC(=O)COc2ccccc2Cl)c1=O
InChIKey: CJLWYEGUXIBADC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 389.84, ALogP 2.29, HBA 5, HBD 1, PSA 80.64, QED 0.85
Compound (SMILES): NCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: BXAWZNJJOAWVLG-HNNXBMFYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 404.42, ALogP 2.11, HBA 6, HBD 4, PSA 152.09, QED 0.39
Compound (SMILES): COc1cccc(C(=O)N2CCc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C#N)cc4C)c3C2)c1
InChIKey: OTGNGSIROXDJSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.59, ALogP 5.58, HBA 8, HBD 1, PSA 124.16, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
InChIKey: KEAASSFDBHSWDX-WLNPFYQQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 627.71, ALogP 1.74, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CC1COc2ccc(CNC(=O)N(Cc3ccc(F)cc3)C3CCN(C)CC3)cc21
InChIKey: COCUCIALRJBIJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from postmortem human brain membrane homogenate 5-HT2A receptor incubated for 120 mins by microbeta liquid scintillation counter analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.52, ALogP 4.13, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)OCO3)s1
InChIKey: SFPRKRFQSAPKCE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.39, ALogP 2.9, HBA 8, HBD 1, PSA 95.46, QED 0.75
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: VHSDKELMOZIECC-CGAIIQECSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 536.64, ALogP 4.18, HBA 8, HBD 1, PSA 102.24, QED 0.35
Compound (SMILES): O=C(Nc1ccc([As]2SCCCS2)cc1)C(Cl)Cl
InChIKey: BNFHKOYMQVMSQZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.19
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2CCc3c(oc4cc5c(cc34)OCO5)C2)cc1
InChIKey: INQLKJPLRJINGT-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 499.52, ALogP 3.89, HBA 7, HBD 3, PSA 113.27, QED 0.27
Compound (SMILES): COCCOc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)c5)cc4)ncn3)cnc2c1
InChIKey: KGDRSHLTWPCNHK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.52, ALogP 3.83, HBA 9, HBD 1, PSA 91.39, QED 0.34
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1cc(F)cc(F)c1)c1ccc(Cl)cc1F
InChIKey: LLIGNHXSLVRATC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 410.22, ALogP 6.45, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@H](C)CCCC(=O)NCCS(=O)(=O)[O-])[C@H]3[C@H](C)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: COYAPFGRZOKSMJ-SEVSZYRESA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 30 mins by SEAP reporter gene based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 541.8, ALogP 4.28, HBA 5, HBD 4, PSA 123.93, QED 0.32
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccco1
InChIKey: VRTHLAHNZMEXEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.42, ALogP 2.73, HBA 7, HBD 2, PSA 92.41, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: QDFIWYLJUCOYRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 3.62, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): Clc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: KPPBABWZQDMBQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): CN(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O)C(=O)O)c1ccc(-c2c3c(c(-c4ccc(N(C)CCC(=O)NCCC[C@H](NC(=O)N[C@@H](CNc5c(O)c(=O)c5=O)C(=O)O)C(=O)O)cc4)c4nsnc24)N=S=N3)cc1
InChIKey: DDDQFSVBRXCVJC-ORYMTKCHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1243.26
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N[C@H]4CC[C@@H](C(=O)OC)CC4)nn23)cc1OC
InChIKey: IIWLTXHXTSXIFQ-FZNQNYSPSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 438.48, ALogP 2.88, HBA 8, HBD 1, PSA 104.05, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1coc2cccc(O)c2c1=O
InChIKey: RUYFCFMPZALXJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: FDGBJMSJOCTKFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 637.67, ALogP 4.14, HBA 11, HBD 2, PSA 132.61, QED 0.22
Compound (SMILES): O=C(O)c1ncsc1CCc1ccc(C(F)(F)F)cc1
InChIKey: ASEDAGUWKYSTDG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.29, ALogP 3.65, HBA 3, HBD 1, PSA 50.19, QED 0.94
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WQVKAVYGUGBZNH-ZUMFDBBVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Delta 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.66, ALogP 5.71, HBA 7, HBD 5, PSA 136.32, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O
InChIKey: PDXSRJGLXRDJOU-KXOVBMAYSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1650.89
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cccs3)nn2)[C@H]1O
InChIKey: KWLJEAVHTXTLKT-COWMOVNHSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 492.38, ALogP 3.22, HBA 9, HBD 3, PSA 100.63, QED 0.47