lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2ccc(N3CCCC3)cc2c(=O)[nH]1
InChIKey: BXGCXZXNVXNCPY-UHFFFAOYSA-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 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 230.27, ALogP 1.11, HBA 4, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): COC(=O)[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)C[C@H]1C(=O)OC
InChIKey: RRBXBCJYBHJDOF-SJXGUFTOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate measured after 10 mins
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 359.38, ALogP 1.22, HBA 8, HBD 1, PSA 103.54, QED 0.82
Compound (SMILES): CC[C@H](NC(=O)c1nn(-c2ccccc2)nc1N)c1ccc(C(=O)NO)cc1
InChIKey: DNMNTICKJDQRTK-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 380.41, ALogP 1.85, HBA 7, HBD 4, PSA 135.16, QED 0.38
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FUJQAHBCFDCWLI-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.39, ALogP 1.3, HBA 7, HBD 4, PSA 135.16, QED 0.29
Compound (SMILES): O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccc(Cl)c(F)c1)CC2
InChIKey: QZYRTQUZWARIHC-JQRITLKVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant GST tagged RIPK1 (1 to 327 residues) (unknown origin) expressed in baculovirus transfected Sf21 cells using dephosphorylated-MBP as substrate preincubated for 30 mins followed by substrate addition and measured upto 150 mins in presence of ATP by ADP-glo luminescent assay
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.76, ALogP 2.97, HBA 4, HBD 0, PSA 39.82, QED 0.84
Compound (SMILES): CC(=O)CC(=O)C1CC(N)CCC1=O
InChIKey: VTFOYAWGOHJTNZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) using TMB as substrate incubated for 90 mins
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 197.23, ALogP 0.23, HBA 4, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1c(-c3cn(C4CCCC4)nn3)cc(F)cc12
InChIKey: MAISIIHNERUKLW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.41, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cnc(NCc2ccco2)n2cnnc12
InChIKey: DLBXUYNEPKDZAE-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.31, ALogP 0.73, HBA 8, HBD 1, PSA 102.39, QED 0.76
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2267 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccc(Cl)cc1
InChIKey: PJLRMKGCWJMNBY-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.8, ALogP 1.06, HBA 4, HBD 3, PSA 63.93, QED 0.69
Compound (SMILES): CN1CC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: DWKQTUXGXSWCDD-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.45, ALogP -1.54, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCOCC4)c4ccccc4)cc(C(=O)O)cc3s2)cc1Cl
InChIKey: GTLKLFGXZXDMPA-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 541.03, ALogP 4.99, HBA 7, HBD 3, PSA 116.78, QED 0.29
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOCC2)cc1
InChIKey: OERZGWUVKSWOKP-RBUKOAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.9, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): CCN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: INURPMRKCUUSHP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 358.45, ALogP 4.14, HBA 4, HBD 2, PSA 65.04, QED 0.54
Compound (SMILES): CC[C@H](c1cc(C)c2nc[nH]c2c1)c1n[nH]c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)n1
InChIKey: FAKFKFHBKRIBKM-WZQKQDCOSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.98, ALogP 5.02, HBA 6, HBD 3, PSA 128.89, QED 0.34
Compound (SMILES): O=C(NCc1cccc(O)c1)c1nc2ccc(F)c(F)c2c(=O)[nH]1
InChIKey: FHFDGANCYUCJNP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.28, ALogP 1.84, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): O=C1CCC(CSc2ccc(Cl)cc2)C(=O)N1
InChIKey: LESSZBSLYSHLDN-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.75, ALogP 2.48, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(nc(-c3cccc4[nH]ccc34)nc2N2CCOC[C@H]2C)C1
InChIKey: QUFAQYNENLTEPA-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.48, ALogP 2.75, HBA 5, HBD 1, PSA 74.35, QED 0.73
Compound (SMILES): O=C(NCc1cn2cc(CNCc3ccccc3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: XLLBCRPHQGAFEL-UHFFFAOYSA-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.48, ALogP 3.43, HBA 5, HBD 3, PSA 87.11, QED 0.38
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-NVXWUHKLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): O=C(O)/C=C\C(=O)NNC(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: UWEGLMFNJWVWBT-WAYWQWQTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.77, HBA 7, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): Nc1ccc2cc(OCCOCCOc3ccc4nc(N)ccc4c3)ccc2n1
InChIKey: QEBLYTXPIBIQFQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.44, ALogP 3.42, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)oc4c3)oc12
InChIKey: QJQGXSIIXMKXJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.47, ALogP 4.89, HBA 6, HBD 1, PSA 73.84, QED 0.3
Compound (SMILES): [O-][n+]1cccc(CCC(O)c2ccc(Cl)cc2)c1
InChIKey: RZEFPKOQANEFKF-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 263.72, ALogP 2.64, HBA 2, HBD 1, PSA 47.17, QED 0.68
Compound (SMILES): CCCc1cc(Cl)cc2[nH]c(=O)c(-c3cccc(O[11CH3])c3)c(O)c12
InChIKey: DCAJFNXGFRRKMA-JVVVGQRLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Binding affinity to GluN1/GluN2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 343.81, ALogP 4.52, HBA 3, HBD 2, PSA 62.32, QED 0.73
Compound (SMILES): C=CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: HNAKMESTKMNKBS-WQLSENKSSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.34, ALogP 1.81, HBA 3, HBD 2, PSA 61.02, QED 0.51
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](c4cccnc4)(c4nnc[nH]4)NC3=O)cc21)C(C)(C)C
InChIKey: OFOGJRBPKICXKR-JCQPUDPBSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.5, ALogP 2.27, HBA 7, HBD 3, PSA 133.71, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: HDTQTHGUFFVUJL-XJYHXZFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 654.77, ALogP 1.7, HBA 6, HBD 7, PSA 189.97, QED 0.11
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@]3(CCO3)CC2)s1
InChIKey: BMKGMTXYDFSSMI-GPCKLQJOSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 502, ALogP 4.7, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): N#Cc1ccc(C(CCCc2ccc(F)cc2)c2c[nH]cn2)cc1
InChIKey: JHAPQEPKKUPGAA-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 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.38, ALogP 4.58, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3sc(NC(=O)C4CCC(NC(=O)CCCl)CC4)nc3cc2F)ccc1F
InChIKey: BGMNLGVPOKUTNB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to human wildtype full length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 695.11, ALogP 7.81, HBA 6, HBD 3, PSA 109.42, QED 0.12
Compound (SMILES): CC(C)c1cc2c(=O)n(CC(=O)N[C@@H]3CCCN(C4CCC4)C3)nc(C(C)C)n2c1
InChIKey: HWZLELALTFQCPH-GOSISDBHSA-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 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.57, ALogP 2.88, HBA 6, HBD 1, PSA 71.64, QED 0.79
Compound (SMILES): C=C1/C(=C\C=C(/CC)c2cccc(CCCCCC(O)(C(F)(F)F)C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O
InChIKey: MARICLVKOFLLAP-JRJKOMHBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to full length human VDR by Competitive binding assay
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 506.53, ALogP 6.44, HBA 3, HBD 3, PSA 60.69, QED 0.27
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc12
InChIKey: TZIZFCBOWSHHHK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.54, ALogP 4.98, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc3c2CC(O)C(C)(C)O3)cc1O
InChIKey: NCPDDLQCMCTZES-JXMROGBWSA-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 = 9506.05 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.51, ALogP 4.86, HBA 5, HBD 3, PSA 79.15, QED 0.48
Compound (SMILES): C[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: XKZHNFLHDHLLRG-JLPMOYFVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.61, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCn3cc(NC(=O)c4nc(C)oc4-c4cccc(C)c4)cn3)c2c1
InChIKey: RSSTVCNCBAXDPR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 455.52, ALogP 5.14, HBA 6, HBD 2, PSA 97.97, QED 0.35
Compound (SMILES): Cc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(N)ncn3)CC2)cc1C#N
InChIKey: CGAMTKZBGMRVRK-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) incubated for 30 mins by ADP Glo enzymatic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.45, ALogP 2.5, HBA 7, HBD 1, PSA 108.37, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: FTUXEEBDSSIQPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8261 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: ABYFWCBFVBXOMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 11.97 nM (pChEMBL 7.920000076293945)
Descriptors: MW 728.3, ALogP 6.87, HBA 8, HBD 3, PSA 121.25, QED 0.1
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c2c1
InChIKey: JJFXPKRDAWHSIA-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 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.48, ALogP 4.7, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: DPJSWMLRCIHWRH-FCXQYMQBSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 357.41, ALogP 4.92, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(C(C)=O)c3)c(=O)c2cc1OC
InChIKey: JIQIYNFRUHMGRY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 434.49, ALogP 3.84, HBA 6, HBD 0, PSA 77.84, QED 0.57
Compound (SMILES): CNC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)CN1Cc1ccc(O)c2ncccc12
InChIKey: MUEKEOWSPQVTOG-BVAGGSTKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase IX
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.6, ALogP 2.97, HBA 6, HBD 3, PSA 125.62, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2c(-c3ccc4c(c3)OCO4)ncc3c2ccn3CC2CCNCC2)cc1
InChIKey: CNLKHGLCRKCOIS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 436.52, ALogP 4.97, HBA 6, HBD 1, PSA 72.1, QED 0.49
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCN)c3)oc12
InChIKey: QGJUVCFLZWJBGA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 25.88 nM (pChEMBL 7.590000152587891)
Descriptors: MW 483.49, ALogP 4.13, HBA 8, HBD 1, PSA 102.38, QED 0.27
Compound (SMILES): CC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIKey: VNPUJFHXBRABGV-HNNXBMFYSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.36, ALogP 1.76, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4nonc4c3)cc21
InChIKey: PWAYOCRMOYADAU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.83, ALogP 5.32, HBA 4, HBD 1, PSA 76.22, QED 0.51
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: WBUJDJILDZMYLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 533.12, ALogP 6.02, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KZIJKVKQZRXZLN-UHEQQTILSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Positive allosteric modulator activity at human dopamine D2 receptor expressed in CHO cells assessed as reduction in forskolin-stimulated cAMP level preincubated for 10 mins followed by forskolin addition measured after 5 mins in presence of dopamine by HTRF assay (Rvb = 87.08 +/- 24.87 nM)
Measurement: EC50 = 17.82 nM (pChEMBL 7.75)
Descriptors: MW 518.7, ALogP 3.12, HBA 5, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6ccccc6[nH]5)c4)n3)cc2nn1C
InChIKey: SLIWHRPGJDECPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.55, ALogP 5.73, HBA 7, HBD 2, PSA 87.55, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CCO)CC4)cc3OC)c12
InChIKey: ADCOUPQNDNAMGH-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 498.63, ALogP 2, HBA 11, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)N3CC4(C3)CN(c3ccc(C)cc3)C4)cc2N=C(N)C1
InChIKey: UYGXGOQQIREFSM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Pharmacological Assay: For TLR8 and TLR7 activity testing, HEK-Blue human TLR8 or TLR7 cells (Invivogen, San Diego, Calif., USA) are used, respectively. These cells are designed for studying the stimulation of human TLR8 or TLR7 by monitoring the activation of NF-κB. A SEAP (secreted embryonic alkaline phosphatase) reporter gene is placed under the control of the IFN-b minimal promoter fused to five NF-κB and AP-1-binding sites. Therefore the reporter expression is regulated by the NF-κB promoter upon stimulation of human TLR8 or TLR7 for 20 hours. The cell culture supernatant SEAP reporter activity was determined using Quanti Blue kit (Invivogen, San Diego, Ca, USA) at a wavelength of 640 nm, a detection medium that turns purple/blue in the presence of alkaline phosphatase.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.66, ALogP 4.38, HBA 5, HBD 1, PSA 82.24, QED 0.61
Compound (SMILES): CC(=O)N1CC(C)c2ccccc21
InChIKey: BKHBBVVIQTWIDV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 175.23, ALogP 2.16, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
InChIKey: QMUUXLBLOLIMJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 593.64, ALogP 6.29, HBA 4, HBD 0, PSA 30.03, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2c[nH]/c(=N\N=C3/C(=O)Nc4ccccc43)s2)cc1
InChIKey: AGJZSLAADUBYPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase-associated RNase H expressed in Escherichia coli M15 using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.39, ALogP 2.87, HBA 5, HBD 2, PSA 93.4, QED 0.7
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NC(=O)c4ccc(F)cc4)cc23)c1
InChIKey: MEFDXBDDAUDFPV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.36, ALogP 4.02, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CCC(c1cnccn1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DKPLVPKJYMCBAS-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.54, ALogP 2.57, HBA 6, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): Cc1cc(-c2cc3c(cc2NC(=O)c2coc(-c4ccnc(N)c4)n2)CC(C)(C)O3)cc(C)n1
InChIKey: ISGHGHCACMZGIS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 4.96, HBA 7, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ncccc2Cl)c1
InChIKey: CHOCZWVKINPAFP-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(Cl)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: AQDPLUNNEVGKGA-ZDLGFXPLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.81, ALogP 4.91, HBA 2, HBD 3, PSA 56.92, QED 0.57
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCCCC1.[Na+]
InChIKey: IVENSLPEHBXBDL-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 inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.45, ALogP 6.12, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): N#Cc1ccc(COc2nc(N3CCC4(CC3)C[C@@H]4c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)c(F)cc2F)c(F)c1
InChIKey: NZGLZLCHQLMRQY-FCHUYYIVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from GLP-1 receptor (unknown origin) expressed in CHO cells membrane pre-incubated for 10 mins followed by [125I]-GLP1 addition and measured after 180 mins by microbeta scintillation counting method
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 603.6, ALogP 5.56, HBA 8, HBD 1, PSA 113.5, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2cccc(Br)c2)nc2cc(O)c(O)c(O)c12
InChIKey: FHFPADUAPDUOHJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 8017 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.14, ALogP 2.47, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(O)c2)s1
InChIKey: LLAIFYMQSHQISP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 2.88, HBA 7, HBD 2, PSA 97.23, QED 0.76
Compound (SMILES): Oc1ccc(-c2ccc(Cl)cc2)cc1O
InChIKey: SCKSZDPELRSPES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 220.66, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1cccs1
InChIKey: MSZDFYJGNLJAGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.46, ALogP 3.71, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1cc(-c2cn(C3COC3)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: NYSXBAULYGNGFX-QHCPKHFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.48, ALogP 2.9, HBA 8, HBD 1, PSA 96.73, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3CCCCC3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC4CCCCC4)cc3Cl)ncnc12
InChIKey: DFOIKDRVTJURQO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 972.03, ALogP 14.03, HBA 10, HBD 2, PSA 134.34, QED 0.09
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIKey: ZIZQRWDSILJJFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 862.9, ALogP 3.36, HBA 14, HBD 5, PSA 241.5, QED 0.05
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@H]3CCC[C@@H](O)C3)s2)cn1
InChIKey: IMFMQSPYMLRGSU-NEPJUHHUSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 511.94, ALogP 4.49, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): CCCC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)C1
InChIKey: PWCRLOZAYZXJKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.64, ALogP 4.24, HBA 5, HBD 2, PSA 112.65, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cnc4[nH]cc(-c5cncc(F)c5)c4c3)cc2)CC1
InChIKey: LQKHTRXKHPHEPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.49, ALogP 3.77, HBA 5, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): COc1nnc(NC(=O)c2ccc(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: FFNYKUYMGJFUAS-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 390.85, ALogP 3.83, HBA 7, HBD 1, PSA 86.23, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)F)C4)ccc23)cn1
InChIKey: GYQDEKLNOWFJOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.42, ALogP 2.2, HBA 6, HBD 1, PSA 86.27, QED 0.71
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)CCCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: YQJJYTCFOUAAIC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 519.56, ALogP 7.24, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): C=CC(=O)N1CCN2C(=O)c3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OC[C@@H]2C1
InChIKey: FWVAKNWCWBVPKK-AWEZNQCLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 4298 nM (pChEMBL 5.369999885559082)
Descriptors: MW 436.9, ALogP 3.42, HBA 4, HBD 1, PSA 78.53, QED 0.62
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccc4ccccc4c3)nc3c2cnn3-c2ccc(Br)cc2)CC1
InChIKey: KCEOVUUODNNCHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.51, ALogP 4.98, HBA 6, HBD 1, PSA 66.29, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: NVLIYOBRPUSFFX-ACVSEINWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1036.29
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1n[nH]cc1Nc1cc(C2CCCC2)ncn1
InChIKey: CZNUUBBFAONHSM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 433.52, ALogP 3.69, HBA 7, HBD 3, PSA 108.06, QED 0.54
Compound (SMILES): Clc1cccc(N2CCN(C3c4ccccc4CCCCCn4nnnc43)CC2)c1
InChIKey: VYXDGYGJIYEMQM-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.96, ALogP 3.96, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: NLZYFAYMHSXTEW-SCQDXXRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 900.07, ALogP 0.65, HBA 11, HBD 8, PSA 323.59, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)c2ncn(Cc3ccccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: MGNRWZCKFFEZQQ-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 526.27, ALogP 5.87, HBA 5, HBD 2, PSA 84.22, QED 0.33
Compound (SMILES): O=C(NCc1cn2cc(CNCCC3CCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: AQSADNKYAIGCLC-UHFFFAOYSA-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 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 430.51, ALogP 2.55, HBA 7, HBD 2, PSA 92.8, QED 0.42
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(C)noc4c3)oc12
InChIKey: HMEQJDULYLZBGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): CC1CCC(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)CC1
InChIKey: OYAXAEFSRYWXSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 502.54, ALogP 5.02, HBA 5, HBD 3, PSA 96.25, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C)nc4)ccc23)c(F)c1
InChIKey: WHPPPIJCQKFONR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 400.46, ALogP 4.33, HBA 4, HBD 1, PSA 81.76, QED 0.54
Compound (SMILES): O=C1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1Cc1ccccc1
InChIKey: AGYRIAKSKBQPQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 486.5, ALogP 2.36, HBA 5, HBD 1, PSA 95.48, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCCN5CCOCC5)cc4)[nH]n3)cc2)no1
InChIKey: VZSUOCZXERNHEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 544.66, ALogP 5.77, HBA 7, HBD 3, PSA 117.54, QED 0.23
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: GWVYMACLTWKWNP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 559.63, ALogP 3.89, HBA 9, HBD 2, PSA 146.6, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C(F)F)nc12
InChIKey: LSBVSXIRNGCVKT-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 573.31, ALogP 6.37, HBA 6, HBD 2, PSA 97.11, QED 0.27