lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QOIMBUAYNDJPGJ-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 427.46, ALogP 0.85, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2CCOCC(O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIKey: ZBFSLWYERVHPCU-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.21, ALogP -1.79, HBA 8, HBD 5, PSA 176.58, QED 0.3
Compound (SMILES): CN1CCCC1c1coc2ccccc12
InChIKey: SLDFYFBUCMPAFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): N#Cc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1
InChIKey: KMLOCCONYLUVLW-HRWHDRTOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 3798 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.4, ALogP 3.11, HBA 5, HBD 1, PSA 87.37, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: GSFPYXRQGAYUNP-MXWPUIPCSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to wild type full length BCL6 BTB domain having SMRT BBD motif sequence (unknown origin) transfected in human HEK293 cells by electrophoretic mobility shift assay
Measurement: Kd = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 3081.42
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncccn2)CN1C(=O)c1ccnc(C(F)(F)F)c1[18F]
InChIKey: ZRKGUMQBQFCLSZ-NDJNCYDBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.33, ALogP 2.2, HBA 7, HBD 0, PSA 89.69, QED 0.61
Compound (SMILES): CN1CCOC(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)C1
InChIKey: DJOQBZWSLUVHQK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 420.52, ALogP 2.01, HBA 7, HBD 2, PSA 87.55, QED 0.67
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DEUIALJQMNBZOT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.39, ALogP 0.78, HBA 5, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1O
InChIKey: VLGGNXNBQXBMLG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.42, ALogP 4.3, HBA 5, HBD 4, PSA 94.48, QED 0.48
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(C(F)F)CC[C@@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: DHEPVCCSFBQOHU-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.38, ALogP 3.43, HBA 6, HBD 1, PSA 97.18, QED 0.86
Compound (SMILES): c1ccc(-c2nnc(CCc3cccnc3)nc2-c2ccccc2)cc1
InChIKey: SKSLFAZITUVLFZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 4.39, HBA 4, HBD 0, PSA 51.56, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCC(C(=O)O)C3)n2)c1
InChIKey: UZIATSFXNVOVFE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A at 3 uM in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.53, ALogP 3.6, HBA 8, HBD 3, PSA 143.56, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Nc2cccc(F)c2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: AEAKSVDSAHEHPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 448.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): Fc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: BNRGJDDDUYMQMC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 248.65, ALogP 2.61, HBA 4, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(Cl)c2)ccn1
InChIKey: DPKIBVXNSRPEDN-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 361.87, ALogP 4.11, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SNJSDLVPUPEHLL-WRAUWQERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 2206.59
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCCC4)nc23)cc1Cl
InChIKey: ATVFNLCCFVPDRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 467.44, ALogP 8.77, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1F
InChIKey: RZXHOVMOLRFUCA-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.8, ALogP 5.3, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-IRGFDVRSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)C[C@H](Cc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HYIOPWFDRWAGAH-XTEPFMGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 593.75, ALogP 3.95, HBA 6, HBD 3, PSA 144.66, QED 0.27
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)cc1N3
InChIKey: BJVIVLIXTGJACE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: NGDYCJGYGAYDIM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 560.66, ALogP 3.95, HBA 7, HBD 1, PSA 130.19, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIKey: WNHJUQLRFUJEME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 430.51, ALogP 2.87, HBA 6, HBD 0, PSA 75.63, QED 0.54
Compound (SMILES): C#Cc1nc(/C=C/CCCCCC(=O)NO)cs1
InChIKey: KAKCYHAHFMDCRW-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 264.35, ALogP 2.59, HBA 4, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC)n1
InChIKey: XOCSKLGONWNPHT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 473.53, ALogP 2.62, HBA 8, HBD 1, PSA 100.27, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3sccc3c2)[C@H]1NC(C)=O
InChIKey: ZNXAGDOEXSPRGB-TUNNFDKTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.57, ALogP 3.85, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)O)CC3)cc2)ncc1Cl
InChIKey: XWUCPRKGOSWFGM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.2963 nM (pChEMBL 9.529999732971191)
Descriptors: MW 544.08, ALogP 5.1, HBA 8, HBD 3, PSA 124.52, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GBADFIRMBLEICH-OQVGSLNPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3219.66
Compound (SMILES): O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31
InChIKey: WJEJCBPKPWKMSC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 517.43, ALogP 6.07, HBA 5, HBD 1, PSA 83.68, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1F)B(O)O
InChIKey: KETRCXWCTHVDOB-OALUTQOASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.25
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCC(O)CC4)cn3)c21
InChIKey: CSKWMCUZWIEQHE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 437.45, ALogP 3.37, HBA 6, HBD 3, PSA 90.38, QED 0.58
Compound (SMILES): Nc1nc(N)nc(NCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: LKJCFVNDNPLBSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 342.45, ALogP 1.05, HBA 8, HBD 3, PSA 109.22, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(C(F)(F)F)nc3)nc(C(=O)NN)n2)c1
InChIKey: RUXQWDJFIVYZSR-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.34, ALogP 2.84, HBA 6, HBD 2, PSA 103.02, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NC(COCc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIKey: QGGYSCGHENRMAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 3.77, HBA 4, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3c1c(O)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: MIQPMWFBOGXIFA-RTBURBONSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: VKXFNATZPXXXAC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 316.34, ALogP 1.74, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](O)CC2)cc1Cl
InChIKey: RWBGOCCFUONRBJ-MEMLXQNLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 480.01, ALogP 6.23, HBA 6, HBD 1, PSA 73.31, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: VSJWLOSBQHTHCK-HBMCJLEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 541.61, ALogP -1.06, HBA 7, HBD 9, PSA 232.75, QED 0.08
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: VBZWSSMQKISXSU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.48, ALogP 3.73, HBA 5, HBD 2, PSA 75.08, QED 0.55
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CC[C@@](CF)(S(C)(=O)=O)C(N)=N1
InChIKey: WHKSXKNZPILRPT-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.47, ALogP 2.73, HBA 6, HBD 2, PSA 114.51, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: NRKNVLOSELMEIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 388.4, ALogP 0.96, HBA 6, HBD 1, PSA 123.84, QED 0.6
Compound (SMILES): C[C@@]1(c2cc(-c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1
InChIKey: OFJKNMUHPYXMPH-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.83, ALogP 4.69, HBA 3, HBD 1, PSA 51.27, QED 0.86
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: YJHCPONPWOJWKR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 332.45, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)nn2)c1
InChIKey: AILFXWXHESIMPD-GFCCVEGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.37, ALogP 3.18, HBA 5, HBD 1, PSA 77, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4cc[nH]c4n3)cc2F)CC1
InChIKey: YBCRJGHZTCTCIO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 472.52, ALogP 4.51, HBA 7, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CCC2)CC1.Cl
InChIKey: BGRSVUDHALCGGM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.47, ALogP 3, HBA 4, HBD 2, PSA 71.92, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QMXZNOBQSXIKAD-DKIMLUQUSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP -0.32, HBA 5, HBD 4, PSA 147.62, QED 0.42
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(Nc3nc(NCc4ccccc4)c4ccccc4n3)c2)CC1
InChIKey: YLWSTYBGZORTIM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.62, ALogP 3.92, HBA 7, HBD 2, PSA 90.46, QED 0.41
Compound (SMILES): CCCCN(CCc1c[nH]c2c(O)cccc12)CCC1CCCCCC1
InChIKey: OCHGFFIEJDIPAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): Clc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: FDUOHWQWRILRCE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 244.69, ALogP 3.35, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4N)s3)cccc2s1
InChIKey: UQZFCZAYARDQIK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1F
InChIKey: ANZSJKDFFOVAOI-AWEZNQCLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CCN(CC)c1cccc2[nH]c(-c3[nH]c(C)c(C(C)=O)c3C)nc12
InChIKey: FSINVQNKKHGZED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 956.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 324.43, ALogP 4.22, HBA 3, HBD 2, PSA 64.78, QED 0.69
Compound (SMILES): NCc1nc(NCCc2ccccc2)c2ccccc2n1
InChIKey: OUFZCVHNDRCIHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 2.74, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1cc(Nc2nc(NC3CCNCC3)nc3[nH]ncc23)n[nH]1
InChIKey: BWMYPJVJYVLPIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 483.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.37, ALogP 1.29, HBA 7, HBD 5, PSA 119.23, QED 0.49
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(CC(F)F)ccc4n3)cn2)CC1
InChIKey: GHVMKCWQHYDLSH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.52, ALogP 3.23, HBA 9, HBD 2, PSA 92.9, QED 0.56
Compound (SMILES): Clc1ccc2[nH]c3c(c2c1)CCNC3c1cccs1
InChIKey: XSMTYWOSTUNGOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 288.8, ALogP 4.12, HBA 2, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2ccsc2n1
InChIKey: MDXVQAUAQPEUDR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.61, ALogP 5.12, HBA 9, HBD 1, PSA 79.82, QED 0.39
Compound (SMILES): CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1Nc1ccccn1
InChIKey: XHYLNXKQZCIXND-CSKARUKUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.32, ALogP 3.14, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2C[C@H](O)CN2c2nc(C)cc(C)c2C#N)c1
InChIKey: PBZCNJWUKKGARR-HKUYNNGSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.45, ALogP 2.48, HBA 5, HBD 1, PSA 80.46, QED 0.9
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C#N)c2)c2cc(N3CCOCC3)ncc12
InChIKey: OESPAJDWDOVVTN-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.45, ALogP 3.21, HBA 7, HBD 1, PSA 86.96, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(CO)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GAFSLIGIDICZRF-UTFYOTOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOP (unknown origin) assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 3.79, HBA 9, HBD 1, PSA 129.34, QED 0.46
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2O)cc1
InChIKey: DEUBEDRAYJAPKX-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 4253 nM (pChEMBL 5.369999885559082)
Descriptors: MW 311.32, ALogP 0.33, HBA 6, HBD 3, PSA 121.52, QED 0.73
Compound (SMILES): CCCCN(CCc1c[nH]c2c(OC(=O)C(C)C)cccc12)CCC1CCCCCC1
InChIKey: QUOFUFOKIMRNON-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 426.65, ALogP 6.73, HBA 3, HBD 1, PSA 45.33, QED 0.25
Compound (SMILES): c1cc2c(cc1CNCC1(N3CCCC3)COC1)OCCO2
InChIKey: WRKDQLSLVPGFPV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 304.39, ALogP 1.41, HBA 5, HBD 1, PSA 42.96, QED 0.89
Compound (SMILES): COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O
InChIKey: DRYDKQOPVBDZMQ-XIBZLVKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 638.58, ALogP 2.16, HBA 14, HBD 6, PSA 226.58, QED 0.27
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1cccc(OC(F)(F)F)c1
InChIKey: SLRJDUTUTXOEOI-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.42, ALogP 5.16, HBA 4, HBD 1, PSA 67.45, QED 0.46
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2C(F)(F)F)C(=O)Cc2ccsc2)cc1
InChIKey: HDADZWUJHWHEGT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 555.04, ALogP 5.15, HBA 4, HBD 1, PSA 66.48, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@@H]1Cc1c[nH]c2cccc(O)c12
InChIKey: XYRKPZYRLSWABB-KMKPOHAJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): Cl.NC/C(=C/F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-RSJNHROISA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(-c2ccccn2)c1
InChIKey: QDMWTNUZGRPLNU-VQHVLOKHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 226.24, ALogP 3, HBA 3, HBD 0, PSA 56.03, QED 0.6
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccccc3Cl)ccc2n1
InChIKey: OIQQQCWRLCWCTI-CMPZQBNXSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.89, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC1(C)C
InChIKey: PPADEHLCGUTNFC-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.9, ALogP 4.42, HBA 7, HBD 2, PSA 91.97, QED 0.59
Compound (SMILES): Fc1cccc(-c2nnn3c2CO[C@@H]2CN(Cc4ccccc4)C[C@H]23)c1
InChIKey: XUDWTQIZHUWYLB-IEBWSBKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccc3c(c2)oc(=O)n3Cc2ccc(F)cc2)cnc1N
InChIKey: KXUOFRKFDZEFBX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 360.35, ALogP 3.3, HBA 6, HBD 1, PSA 97.84, QED 0.6
Compound (SMILES): CC1(NCc2ccc(C(=O)Nc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: LQDXCHQGEHUKDL-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 646.58, ALogP 5.95, HBA 8, HBD 5, PSA 145.5, QED 0.09
Compound (SMILES): O=C(N1CCCC1c1ccccc1)C1(c2ccc(Cl)cc2)CC1
InChIKey: MGFIAQUDEDEXGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 325.84, ALogP 4.74, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCCCNC(=O)CCCCC(=O)NCCN(CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CC(=O)NO)cc1
InChIKey: IAPGYEXCZBOFIX-POHNHZBWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) assessed as reduction in cleavage of colorimetric substrate incubated for 1 hr by colorimetric analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1748.91
Compound (SMILES): CCc1c(-c2csc(N3CCN(Cc4cn(CC(N)=O)nn4)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: JHPCBFLUKPVPEM-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 456.58, ALogP 1.61, HBA 9, HBD 2, PSA 126.03, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc3cccn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
InChIKey: VPKZJIMGHZBSAN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.53, ALogP 2.88, HBA 5, HBD 2, PSA 78.84, QED 0.66
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](OC(C)=O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QNLPTMVMYMACRL-NMPQXYCOSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.41, ALogP 1.6, HBA 9, HBD 2, PSA 131.89, QED 0.54
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ncsc12
InChIKey: UDCSAFOSROJLQM-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.43, ALogP 3.45, HBA 7, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): Cc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIKey: KQLACKLPRBHBAL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.55, ALogP 4.91, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(C)C)n2)ccc1N(C)CCN(C)C
InChIKey: CDJLVRCEERISBL-WMMXXEOUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 561.08, ALogP 3.33, HBA 10, HBD 2, PSA 110.31, QED 0.37
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: IPAXQJYDJZNAFF-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.34, ALogP 2.25, HBA 5, HBD 3, PSA 79.82, QED 0.58
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1Br
InChIKey: VEBNBNJHKCTJBR-JMIUGGIZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 489.19, ALogP 4.16, HBA 4, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1N1CCCC1
InChIKey: CQVIRZRGHKMRKJ-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.34, ALogP 1.71, HBA 4, HBD 1, PSA 41.73, QED 0.81
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-FGUUHEIUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): CC(C)Nc1ccc2nnc(-c3cc(-c4cnn(C5CCN(CCO)CC5)c4)cnc3N)n2n1
InChIKey: MDEITYPNYDGDSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 30 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.56, ALogP 2.08, HBA 11, HBD 3, PSA 135.31, QED 0.38
Compound (SMILES): CC(c1ccccc1)n1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1
InChIKey: VGTSDVCJTPNDSF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) expressed in bacterial expression system using histone substrate incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.5, ALogP 2.41, HBA 6, HBD 3, PSA 132, QED 0.45
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(C#N)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: SRXAZMFXOIUPOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 458.54, ALogP 4.72, HBA 4, HBD 2, PSA 85.23, QED 0.49
Compound (SMILES): O=C(Nc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1
InChIKey: SFZAKXGSLNWKGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 512.5, ALogP 5.46, HBA 6, HBD 1, PSA 77.11, QED 0.32
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: JNNMLMQTWIYXOB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 457.89, ALogP 5.15, HBA 4, HBD 2, PSA 70.83, QED 0.44
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(OC)c(OC)c4)nc4ccccc34)ccc21
InChIKey: WIOLBSANTGEQEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.61, ALogP 4.79, HBA 7, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: ODGXALMKIXEGRR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 369.38, ALogP 2.9, HBA 5, HBD 2, PSA 103.57, QED 0.58
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C2CC(=O)c3c(OC(=O)N(C)CC)cc(OC(=O)N(C)CC)cc3O2)cc1
InChIKey: IIGQDHXPZZVVIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 527.57, ALogP 4.74, HBA 8, HBD 0, PSA 114.92, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YVWCSKRSJPBFSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 285.73, ALogP 2.99, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
InChIKey: FTQBNTYNRDNARK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.81, ALogP 5.62, HBA 5, HBD 1, PSA 98.27, QED 0.35
Compound (SMILES): Cc1ccc(OCC(C)C)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: UDNNHVSKYNMZBE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 438.5, ALogP 5.88, HBA 4, HBD 1, PSA 64.99, QED 0.43