lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(F)cc1
InChIKey: PUGCGRQEHSDOTJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.35, ALogP -0.08, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): Cc1c2c(n(Cc3ccc(C(=O)NO)cc3)c1C)CCCC2=O
InChIKey: OMVSNPJJYBMIKK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.37, ALogP 2.79, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CC(=C(c1ccccc1)c1ccccc1)c1ccc(NC(=O)C(=O)O)cc1
InChIKey: RXTZZJWLMNPXJR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 357.41, ALogP 4.69, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): Cc1ccc(CNc2cccnc2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: APUAYMXUHLOPLQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.49, ALogP 4.4, HBA 6, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: VHNPJGSIWFOQCS-AFARHQOCSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 469.51, ALogP 5.47, HBA 4, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc12
InChIKey: BNWICAZPIPKIMY-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to human MCT1 assessed as inhibition constant
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 452.65, ALogP 5.41, HBA 6, HBD 1, PSA 55.12, QED 0.29
Compound (SMILES): C[C@H](Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)cc2)cn1)C(F)(F)F
InChIKey: WPNHTPRUIXUKRC-CWFSZBLJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 522.47, ALogP 5.24, HBA 6, HBD 0, PSA 77.44, QED 0.34
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2C)cccc1-c1ccccc1
InChIKey: ULXOQCYEINWJPX-LJAQVGFWSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 231.42 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.61, ALogP 5.18, HBA 7, HBD 3, PSA 128.88, QED 0.17
Compound (SMILES): C=CC(=O)N1C[C@H](F)C[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BYZBHSJWKGUXLZ-NHCUHLMSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 525.59, ALogP 5.09, HBA 8, HBD 0, PSA 90.96, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIKey: JZUSRQXPNDSYKD-SORWWPGSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 81.73 nM (pChEMBL 7.090000152587891)
Descriptors: MW 553.6, ALogP 5.44, HBA 8, HBD 2, PSA 122.23, QED 0.26
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3Br)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: PAGPYUHIIJLWHK-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 344.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 626.51, ALogP 1.59, HBA 7, HBD 5, PSA 188, QED 0.29
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WZPDVQHVJHHXAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 464.61, ALogP 5.93, HBA 4, HBD 1, PSA 48.47, QED 0.38
Compound (SMILES): c1ccc([C@H]2CC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1
InChIKey: WIIYEYKPKKOYGX-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.52, ALogP 4.26, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC(N3CC(N4CCCC4c4ccccc4C4CC4)C3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: YMORTGCXYPVSNR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 847.01, ALogP 6.81, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NC)cc1
InChIKey: FNBOHSKEIPKUEC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.49, ALogP 3.92, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(Cc2ccccc2)c(=O)n3C2CCCC2)c(C)c1
InChIKey: ZKLYUWSWDIVMSQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.54, ALogP 5.42, HBA 6, HBD 1, PSA 61.08, QED 0.45
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NC6CN(CCCF)C6)cc5)CC4)nn3)CC2)cc1Cl
InChIKey: YYSOVURNYFNXBO-OZIXAUCHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 172.85 nM (pChEMBL 6.760000228881836)
Descriptors: MW 660.24, ALogP 6.04, HBA 8, HBD 2, PSA 106.41, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIKey: NVIGZLWGTUOHDH-QXUDOOCXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 563.64, ALogP 4.98, HBA 8, HBD 3, PSA 125.68, QED 0.11
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1ccc[nH]1
InChIKey: QKYRYPOTSOGLAY-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.31, ALogP 3.33, HBA 3, HBD 2, PSA 75.1, QED 0.58
Compound (SMILES): O=C(OCC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: FQINLRTVNZLFOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 415.53, ALogP 4.38, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CC(C)CCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: DTFUUTUZOIUCPX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 200.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.44, ALogP 1.72, HBA 4, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): Cc1ccc(C2CC(=O)C(=CNCCN(C)C)C(=O)C2)cc1
InChIKey: GODUNICHOIPKIL-VBKFSLOCSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 300.4, ALogP 2.05, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: GGWHPICSCBXWON-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 400.45, ALogP 2.68, HBA 10, HBD 2, PSA 134.46, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1F
InChIKey: KYIRGXJWECWXIO-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.41, ALogP 2.56, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]cc(C8CC8)c67)CC5)c4)c3)n1[B-]2(F)F
InChIKey: YCTHJVXIVITONM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 782.7
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3ccc(N4CC[C@H](N)C4)c(-n4cnnc4)c3)nc12
InChIKey: VMXDSWZZYPOXNI-HNNXBMFYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.5, ALogP 2.04, HBA 11, HBD 3, PSA 138.01, QED 0.41
Compound (SMILES): Cn1c(=O)ccc2nc(Nc3cnc(C#N)c(N[C@H]4CC[C@@H](N)CC4)c3)ncc21
InChIKey: FTMDFTTZYCDYKD-BETUJISGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins followed by ATP addition and measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.45, ALogP 2.02, HBA 9, HBD 3, PSA 134.54, QED 0.62
Compound (SMILES): CC(=O)N(c1ccc(C(F)(F)F)c(Cl)n1)N1C(=O)C=C(C)C1=O
InChIKey: NPJLGGDHHSPANC-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.68, ALogP 2.34, HBA 4, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): CC1(CNC(=O)[C@H]2C3CCC(C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c(C#N)cc2F)CCC1
InChIKey: ONYZBOXHLVQLHU-NMMZTNPTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.65, ALogP 4.56, HBA 5, HBD 3, PSA 128.52, QED 0.44
Compound (SMILES): COCCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5cnc6cccnn56)c4)ccc23)cc1
InChIKey: IIUXXQXGUJHBAM-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 555.64, ALogP 5.87, HBA 7, HBD 1, PSA 82.68, QED 0.2
Compound (SMILES): Cc1ccc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)cn1
InChIKey: MCIBJOQXWRKWRX-SDHSZQHLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 486.57, ALogP 1.77, HBA 5, HBD 3, PSA 125.62, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC[C@H]2c2nnc(-c3ccccc3OC(F)(F)F)[nH]2)c(-n2nccn2)cc1C
InChIKey: JOZFZVGLUUAMKM-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: In Vitro Assay: Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/L and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/L and 20 mM HEPES. On the day of the assay, 50 uL of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/L, 5 mM probenecid (Sigma) and 3 uM of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at rt for 30 min before measurement.Within the Fluorescent Imaging Plate Reader (FLIPR Tetra, Molecular Devices), antagonists are added to the plate in a volume of 10 uL/well, incubated for 120 min and finally 10 uL/well of agonist is added. Fluorescence is measured for each well at 1 second intervals, and the height of each fluorescence peak is compared to the height of the fluorescence peak induced by 3 nM orexin-A with vehicle in place of antagonist. The IC50 value (the concentration of compound needed to inhibit 50% of the agonistic response) is determined and may be normalized using the obtained IC50 value of an on-plate reference compound. Optimized conditions were achieved by adjustment of pipetting speed and cell splitting regime. The calculated IC50 values may fluctuate depending on the daily cellular assay performance. Fluctuations of this kind are known to those skilled in the art. In the case where IC50 values have been determined several times for the same compound, the geometric mean has been given.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.48, ALogP 4.25, HBA 8, HBD 1, PSA 111.05, QED 0.41
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(Cl)cc4)CC3)c2cc1OC
InChIKey: OCAZWKJIRZTXCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.89, ALogP 3.62, HBA 6, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n([C@H](C)c4ccccc4)c3n1)CN(C)CC2
InChIKey: AWUMRSIFUUBLNA-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 22.45 nM (pChEMBL 7.650000095367432)
Descriptors: MW 456.55, ALogP 3.72, HBA 8, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): O=P(O)(O)C(F)(F)c1cc(Cl)c2ncccc2c1
InChIKey: WXCNTLSWFXHEAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP-2 (224 to 528 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 293.59, ALogP 3.12, HBA 2, HBD 2, PSA 70.42, QED 0.83
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CCCN2
InChIKey: PFBFUNWWEQQNQB-GQCTYLIASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.47, ALogP 3.08, HBA 7, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1OC(=O)C1CCSCC1
InChIKey: DSCXWAROBXSKFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition constant
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.73, ALogP 4.7, HBA 9, HBD 1, PSA 90.35, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCOCC1
InChIKey: GLKYGVDXWJUOFW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.46, ALogP 4.28, HBA 6, HBD 0, PSA 72.87, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CO)n(C)n3)n2)c1
InChIKey: RDZUOEOCBZLODC-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.45, ALogP 2.35, HBA 7, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): C#Cc1ccc(COC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(=O)CF)C(C)C)cc1
InChIKey: MXBHZASWVKHGRE-BPXKWBHBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of His-tagged UCH-L1 (unknown origin) expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 505.54, ALogP 1.4, HBA 7, HBD 3, PSA 139.9, QED 0.27
Compound (SMILES): CN(C)c1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: XBBFRFFVOXSJOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 178.4 nM (pChEMBL 6.75)
Descriptors: MW 641.66, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SLZBUXNRNSHGMP-AFYYEHOASA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1871.11
Compound (SMILES): CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1CCOc1ccc(OC[C@@H]2CCNC2)cc1
InChIKey: UJHHLOHSIAJZKW-OAQYLSRUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.69, ALogP 5.64, HBA 7, HBD 2, PSA 73.75, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2cccnc2)c1
InChIKey: GALJNNIXLYPYLZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.54, ALogP 4.27, HBA 7, HBD 2, PSA 110.28, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2nc3s/c(=N/N=C\c4cccs4)n(-c4ccc(Cl)cc4)c3nc2c1)N1CCOCC1
InChIKey: ZZPXFPYJFCGZRU-QVIWCMHISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 571.11, ALogP 4.31, HBA 10, HBD 0, PSA 102.04, QED 0.23
Compound (SMILES): Cc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: CIFITVCAYRZTBW-HFRQYYRXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 762.9, ALogP 4.75, HBA 10, HBD 6, PSA 173.45, QED 0.06
Compound (SMILES): CC(c1nc(-c2cc(NCc3ccc(C(=O)O)s3)cc(C(F)(F)F)c2)no1)c1cccc2ccccc12
InChIKey: NIXRXJKNWZPCKS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.54, ALogP 7.43, HBA 6, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(-c4ccccc4Cl)c3n1)CN(C)CC2
InChIKey: CQMBFELATKWXGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 462.94, ALogP 3.76, HBA 8, HBD 2, PSA 98.3, QED 0.48
Compound (SMILES): Nc1cccc(-c2c(-c3ccsc3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: LJTUUVXTQQTMTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 615.65, ALogP 7.54, HBA 9, HBD 2, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CCCCC2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: KKNNQQOXWNFBQK-FALFDAOVSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 588.72, ALogP 0.77, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OC(F)(F)O3)n1)c1nccs1
InChIKey: PVIYWKDVUNOXCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 15.36 nM (pChEMBL 7.809999942779541)
Descriptors: MW 523.53, ALogP 4, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cc2ccc(N3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: PRIOKOVCFVFGSJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 826.98, ALogP 9.03, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O)C(C)(C)C
InChIKey: UFKVCVDZGONYDY-AKHDSKFASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 446.55, ALogP 0.02, HBA 5, HBD 4, PSA 141.83, QED 0.47
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3-c2ccc(OCc3ccccc3)cc2)c(C)c1
InChIKey: XDRJCSRPKZGQOI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 466.54, ALogP 5.36, HBA 7, HBD 1, PSA 70.31, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccc(-c5ccccc5)cc4)c3c2)COc2ccccc21
InChIKey: PVSZSPRKXALDLH-MHZLTWQESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.56, ALogP 5.66, HBA 3, HBD 2, PSA 74.43, QED 0.34
Compound (SMILES): Cc1cccc(Sc2ccc(C(=O)N3CCC(C)(N)CC3)o2)c1
InChIKey: PDJUYLJNPJSHDO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 3.69, HBA 4, HBD 1, PSA 59.47, QED 0.93
Compound (SMILES): C=Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: RNCGXKKJHZAHDY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.21, ALogP 3.97, HBA 5, HBD 1, PSA 42.32, QED 0.74
Compound (SMILES): BP(=O)(OP(=O)(O)CP(=O)(O)OCC1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O)OP(=O)(O)CP(=O)(O)OC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIKey: LMJYRLPTGLWNHJ-OVAJHFIJSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Binding affinity to ENPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 874.28
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c1C
InChIKey: YRKZMEUHHFMQBC-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 439.52, ALogP 4.61, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CN(CCN)c1cc(F)c(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: LVAOFLLPBDNCKY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.48, ALogP 2.03, HBA 11, HBD 3, PSA 138.01, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: PDEDJMZPQFJDNA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 409.49, ALogP 4.52, HBA 5, HBD 1, PSA 71.01, QED 0.54
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIKey: BWOKYFQNZCEABS-NSHDSACASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.8, ALogP 0.52, HBA 6, HBD 4, PSA 146.18, QED 0.43
Compound (SMILES): O=C(NCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1
InChIKey: VTTFUGKQTLNAMD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.42, ALogP 4.16, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): COc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc(OC)c1
InChIKey: YLCFOHVAOBLAIK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.53, ALogP 2.46, HBA 9, HBD 2, PSA 106.43, QED 0.51
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: KUXYAWYRBTVGPE-INWMFGNUSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.51, ALogP -0.62, HBA 9, HBD 5, PSA 209.43, QED 0.25
Compound (SMILES): CC(=O)c1ccc2c(c1)/C(=C/c1ccn[nH]1)C(=O)N2
InChIKey: RYUCBBSPTMMCJS-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 253.26, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3nccn23)cc1
InChIKey: UYXYMPIYHDOSSD-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 507.54, ALogP 4.95, HBA 7, HBD 0, PSA 81.85, QED 0.3
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccn4)CC3)c2cc1OC
InChIKey: RYILJMSXZIONRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 0, PSA 63.61, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@H](C(N)=O)C(C)C)C1=O
InChIKey: ODMPTNFKLMDFJY-ACKDRGHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1002.27
Compound (SMILES): CC(C)Nc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: CMCRJXMROKHUDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 409.52, ALogP 2.75, HBA 9, HBD 2, PSA 91.99, QED 0.64
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: RHNPBROEESTBBY-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.93, ALogP 3.68, HBA 7, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(-c3cnn(CCCCCC(=O)NO)c3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: CALBKXVDMKLECC-IBGZPJMESA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 650.66, ALogP 2.06, HBA 12, HBD 4, PSA 183.49, QED 0.11
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Cl)cc1
InChIKey: CSKNRMPMCKDQJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCN(C(=O)[C@H]3NC4CCC3CC4)CC2)c2ccncc21
InChIKey: SXLGKLSVCVTLNP-BJFQTCHOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.68, ALogP 4.88, HBA 5, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): COCCCn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: FNQJZHBVOVNCAN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.4, ALogP 3.67, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nn2)c2ncn(C)c2n1
InChIKey: ZLZPLFCWNAIVRT-CALCHBBNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 484.57, ALogP 3.4, HBA 11, HBD 1, PSA 120.91, QED 0.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)NCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: HEJDRQIAACHPPK-DTQAZKPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.62, ALogP 5.63, HBA 5, HBD 4, PSA 108.72, QED 0.21
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(OC)CC2)c(C)c1
InChIKey: CFPHWHZWCRBOCH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 396.49, ALogP 3.93, HBA 7, HBD 1, PSA 70.31, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: YYAPRFMWCWZIGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.52, ALogP 3.27, HBA 6, HBD 1, PSA 75.13, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CC=C(c2ncnc3[nH]cc(Cl)c23)CC1
InChIKey: QLSVQOIIIVLATL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.26, ALogP 4.59, HBA 3, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCCO)cc1C2=O
InChIKey: HVRRVAGQSPFDNH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 766.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.35, ALogP 1.32, HBA 7, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: ZGMAHGRLFXZXRH-BHPDIFKMSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.75, ALogP 1.31, HBA 8, HBD 5, PSA 191.44, QED 0.18
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC(C)C
InChIKey: GWQAXXROZGDRLG-OGZOASEASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.63, ALogP 4.16, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(-c3ncco3)cc2)CC1.[I-]
InChIKey: GTEHGBJECQLMNQ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 286.4, ALogP 3.02, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCC(CN3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: KWLZLYIMKSMNRL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 831.01, ALogP 9.12, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): Cc1c(Br)cccc1N1CC(c2nc3cc(F)c(F)cc3n2C)CC1=O
InChIKey: WOYIEPCXLYPBDR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 5293.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.26, ALogP 4.44, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): O=C(CN1CCN([C@H]2CC[C@@H](c3ccccc3)CC2)CC1)c1ccncc1
InChIKey: HFIDYVPSKNVQIX-GRGXKFILSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.51, ALogP 3.61, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(F)c4)CC3)c12
InChIKey: NCQISIHBBJLDQW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 351.39, ALogP 3.73, HBA 3, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): O=C(Cn1cccc([N+](=O)[O-])c1=O)c1c[nH]c2ccccc12
InChIKey: TUSTYNWPHOYFQR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) by FRET analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.27, ALogP 2.12, HBA 5, HBD 1, PSA 98, QED 0.45
Compound (SMILES): COCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5cnc6[nH]ncc6c5)c4)ccc23)cc1
InChIKey: GIRDXWGFRUABMX-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.61, ALogP 6.06, HBA 6, HBD 2, PSA 94.06, QED 0.2
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)C(C)(F)F)c(Cl)c1
InChIKey: IGZRDWORIMYHHQ-DOIAIUNCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 517.43, ALogP 5.06, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ncnc4cc(OC)c(OC)cc34)c(-c3cccc(OC)c3)n2)C1
InChIKey: GLXWISPNCBRJLS-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 485.54, ALogP 4.15, HBA 8, HBD 0, PSA 91.6, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2cn3c(-c4cc5ccccc5o4)cnc3cn2)cc1)N1CCCCC1
InChIKey: RSJWFQUCOMWKQD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.49, ALogP 5.44, HBA 5, HBD 0, PSA 63.64, QED 0.39