lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1OC(=O)[C@@H](N)C(C)C)Oc1cccc2ccccc12
InChIKey: WORYNCYYTQIJJT-RZPXDGBLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 759.98, ALogP 3.95, HBA 12, HBD 3, PSA 190.27, QED 0.13
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)cc1C(F)(F)F)NO
InChIKey: VGLUKVYWZIAUNH-BEFAXECRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.51, ALogP 4.26, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1
InChIKey: XSHXVWHTZPAYJC-TYYHSMTLSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to CBX1 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1462.51
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(Br)cc3)cc2)o1
InChIKey: JBZLFKQRQYABSF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 25060 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.37, ALogP 3.8, HBA 7, HBD 2, PSA 123.42, QED 0.35
Compound (SMILES): O=C(/C=C/CN1CCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: ZZCPVBCYUULJEG-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.06, ALogP 6.12, HBA 7, HBD 1, PSA 79.82, QED 0.25
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CCN
InChIKey: KUZXQMREZJXXBW-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.27, ALogP 2.29, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ncc(Cl)cc12
InChIKey: MPITVRQQHZHYDK-SYYKKAFVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 598.21, ALogP 5.63, HBA 7, HBD 2, PSA 92.25, QED 0.31
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1CC1(F)F
InChIKey: VFTQZQGHFFDMQS-OFVQYIOZSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 407.4, ALogP 1.69, HBA 7, HBD 2, PSA 87.97, QED 0.78
Compound (SMILES): CC1(C)CN2CCNCc3ccc(Cl)c1c32
InChIKey: HZQVOKXAHUWYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 236.75, ALogP 2.54, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): C[C@@H]1COCCN1c1cc(C#Cc2cccnc2)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: RWXHVVLROWZSKK-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.45, ALogP 3.04, HBA 6, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CC[C@H](O)C3)n2)cc1
InChIKey: ILQXDUWEGPNDGI-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.33, ALogP 1.91, HBA 6, HBD 3, PSA 104.37, QED 0.76
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: LWBXSTRPHHBOPE-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) by HTRF assay
Measurement: EC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.44, ALogP 3.3, HBA 6, HBD 4, PSA 139.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)Nc3ccc(F)cc3)CCC2)cn1)c1cccc(Cl)c1
InChIKey: SJLTZLFAIZMGBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 423.88, ALogP 5.19, HBA 3, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=S(=O)(NCc1cccc2ccccc12)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: YAAVQYDOVJQDFZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.07, ALogP 5.24, HBA 6, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cc(F)c(-c2cc(CO)ccc2F)c(F)c1
InChIKey: JWRMSFLQXIFPOJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.36, ALogP 3.62, HBA 6, HBD 1, PSA 85.08, QED 0.47
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)nc2)CC1
InChIKey: QGXCAHQDBNSMDO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.95, ALogP 4.46, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): CCOc1cc(Cl)c(CNC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: KXJSTUSYZFHZMG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 559.14, ALogP 4.25, HBA 8, HBD 2, PSA 82.2, QED 0.43
Compound (SMILES): N#Cc1ccccc1COc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: VVXOEXVYDZBBRP-MSOLQXFVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.38, ALogP 2.42, HBA 4, HBD 2, PSA 88.14, QED 0.88
Compound (SMILES): O=S(=O)(Nc1cn(CC2CCCO2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: UALDIBGYNTXQLJ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.72, ALogP 2.98, HBA 6, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCCO)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: UHCSXLDQYABTLW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.53, ALogP 3.93, HBA 9, HBD 1, PSA 108.2, QED 0.36
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1ccc(CCN2CCOCC2)cc1
InChIKey: WSNBFGLPTDGOPF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.58, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2ncc[nH]2)[nH]1
InChIKey: QWCIDQYVYURRSR-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.5, ALogP 4.19, HBA 6, HBD 3, PSA 122.57, QED 0.26
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
InChIKey: QWEBSYDRFXZQMF-LFYAFONDSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 0.73, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
InChIKey: QZZCUOVXHPAQRQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.37, ALogP 1.15, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VIOBJHGJLIQERV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.92, ALogP 5.5, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCSSc1nc2ccccc2s1
InChIKey: JJOOBYVUSPDHJX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.38, ALogP 4.06, HBA 4, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): C/C=C/c1ccccc1C(CCCC)C(=O)c1ccc(OCCN(C)C)cc1
InChIKey: ZOJYSLUCYXLFDT-UXBLZVDNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase in wild-type human fibroblasts assessed as increase in GPN-induced reduction of calcium release using Fluo-8AM based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.54, ALogP 5.82, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C[C@H](O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: SAXKEWRSGLPYPB-ZETCQYMHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 phosphorylation at Tyr705 residue in human MCF7 cells preincubated for 1 hr followed by IL-6 stimulation and measured after 1 hr by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 242.23, ALogP 2.11, HBA 4, HBD 1, PSA 67.51, QED 0.71
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: XBODMELLTPLXAP-WSPRUDPQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1873.24
Compound (SMILES): COC[C@@H]1NC(=O)[C@H](C)N(Cc2ncc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIKey: CEZOCMWFDABKJH-MOFSCOFJSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 by Alexa Fluor 647 staining based TR-FRET assay
Measurement: IC50 = 0.327 nM (pChEMBL 9.479999542236328)
Descriptors: MW 923.94, ALogP 6.47, HBA 10, HBD 2, PSA 151.23, QED 0.14
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n(C)c2=O)cc(OC)c1
InChIKey: DXFXDYPGRZJZOG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 608.74, ALogP 5.03, HBA 9, HBD 0, PSA 112.43, QED 0.29
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(-c3ccccc3)cc2)O1.[I-]
InChIKey: MUQJZAPXKBFEGH-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccncc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: GNXBYUUXHJVTAO-XTBCULCOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1055.29
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GVPUYCLSISISPD-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.44, ALogP 2.42, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): Cc1c(C(=O)N/N=C\c2cc(F)ccc2O)oc2cccc(O)c12
InChIKey: ITRQKPMDMNKJSJ-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 58.08 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.3, ALogP 3.06, HBA 5, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: YMYVBTYBEJRHKZ-QOTTZFGFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 667.61, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC(=O)N(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIKey: PIXYAMBVTJAZOC-GYCJOSAFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 612.03, ALogP 5.53, HBA 6, HBD 2, PSA 120.94, QED 0.38
Compound (SMILES): c1cn2cc(-c3ccc4nc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: FRELFUBHIVXDTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCOCC3)c2c1Cl
InChIKey: DCRHKHDDNDZSEM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.86, ALogP 2.6, HBA 6, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: LSPPODQSTNTKTE-AAORLSLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 524.09, ALogP 5.44, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): CN(C)CCN(C)[C@@H]1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2O1
InChIKey: XMIYWNDRPVWXEN-VWLOTQADSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.61, ALogP 5.27, HBA 5, HBD 1, PSA 57.94, QED 0.54
Compound (SMILES): CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6cnccc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
InChIKey: VTGCFFPYJCEAMB-DZBMUNJRSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin)
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.63, ALogP 4.35, HBA 5, HBD 2, PSA 65.82, QED 0.68
Compound (SMILES): COc1ccccc1CCC(C)(C)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: TYLKWSHZYCHATG-FERBBOLQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.02399 nM (pChEMBL 10.619999885559082)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cnc(C2CCCC2)s1)c1cc(Br)cc(Cl)c1O
InChIKey: LDAQTKBEYCKNFI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.77, ALogP 4.72, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4C(=O)C3CC3)n2)cn1
InChIKey: BAPNSRDKEKRQFX-GJZGRUSLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 349.4, ALogP 0.95, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): COCCOc1cc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4[C@H](O)[C@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O5)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2c1
InChIKey: FXJGFWWFNHGIBW-LDRYABBWSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1473.35
Compound (SMILES): COc1cc(N2CC(NC(=O)c3cn4c(C)c(C)nc4cn3)C2)c(Cl)cn1
InChIKey: KJXQSWPECRUGIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.84, ALogP 2.02, HBA 7, HBD 1, PSA 84.65, QED 0.74
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIKey: ICWIKZSSOKYBHJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 315.33, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): Clc1ccc(/C=N\c2nc[nH]n2)c(Cl)c1
InChIKey: IKZFQFDQQNFWNI-QCDXTXTGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 241.08, ALogP 2.86, HBA 3, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIKey: WNFIWADQGMQPQN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of bis-phosphorylated IRS1 peptide by fluorescence assay
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.91, ALogP 2.76, HBA 7, HBD 3, PSA 107.08, QED 0.72
Compound (SMILES): Cc1c(C(=O)N/N=C\c2c(O)cccc2Cl)oc2cccc(O)c12
InChIKey: GSKVPZGSIQFVDM-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 344.75, ALogP 3.57, HBA 5, HBD 3, PSA 95.06, QED 0.5
Compound (SMILES): C/C(=C\COc1ccccc1Cc1sc(C)nc1-c1ccc2oc(C)cc2c1)CCC(=O)O
InChIKey: BKPJCMXVERERPN-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 461.58, ALogP 6.95, HBA 5, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: UKEKHOFGTGJBKN-RKDXIHMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 643.74, ALogP 1.58, HBA 8, HBD 8, PSA 231.59, QED 0.06
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: WWDSTDCBXAQIEL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.26, ALogP 3.47, HBA 5, HBD 0, PSA 44, QED 0.71
Compound (SMILES): COc1ccc(OCC2c3occc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: KMRVFUPIWYKQMU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.86, ALogP 4.76, HBA 4, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)NCc4ccccc4)nn3c2)cc(C)c1O
InChIKey: QHJBMTSFJGYWAA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 3, PSA 91.55, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@@H]1CCNC1)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: NQSDHKFYTJFWTL-SJLPKXTDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.56, ALogP 3.91, HBA 9, HBD 1, PSA 100, QED 0.4
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(O)CN2CCCCC2)cc1.Cl
InChIKey: JIKNPIOQBNGBIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 292.38, ALogP 2.27, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): COc1cc(CC2SC(=O)NC2=O)ccc1OS(C)(=O)=O
InChIKey: INKDKNUAKBLYLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.37, ALogP 0.93, HBA 7, HBD 1, PSA 98.77, QED 0.8
Compound (SMILES): COc1cc(NC(=O)CCC2CCCN(Cc3ccc(F)c(OC)c3)C2)cc(OC)c1
InChIKey: MSRNULIQIBVDIP-UHFFFAOYSA-N
Target: TAR DNA-binding protein 43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13148
Assay: Inhibition of TDP-43 (unknown origin) binding to RNA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.52, ALogP 4.48, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: ZBJUUYIGBAQYBN-QKLNNLIKSA-N
Target: PD1-PDL2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQ51
Assay: Inhibition of PD-I/PD-L2 interaction (unknown origin) expressed in HEK293 cells
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3261.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: TVLZDXSWUAQPJL-ZXTORLBYSA-N
Target: Ras-related protein Rab-6A (SINGLE PROTEIN), Homo sapiens
UniProt: P20340
Assay: Binding affinity to RAB6A (unknown origin) assessed as inhibition of RAB6A/RAB61IP1 protein-protein interaction
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2068.27
Compound (SMILES): N#CN1CC(OCc2ccc(-c3ccc(F)cc3)cc2)C1
InChIKey: BKJDTTMYPPBQSG-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 282.32, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.81
Compound (SMILES): Nc1ccc(F)cc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: UPODRFYFQLJARC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 519.55, ALogP 4.3, HBA 5, HBD 4, PSA 129.97, QED 0.18
Compound (SMILES): CCCCCC(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCCCCCC(=O)O
InChIKey: XYACDSMVDVMDOL-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.36, ALogP 5.14, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): O=C(c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccc1F)N1CCOCC1
InChIKey: SETYTLAUDCXNCI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 507.57, ALogP 4.65, HBA 8, HBD 1, PSA 90.74, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2CC12CCOCC2
InChIKey: WEUSBBSVDABQAW-JDEXWRGDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-BIR2 domain (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 580.52, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)NC(C)C3)c2c1Cl
InChIKey: KJSPRROMXDZTGR-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.89, ALogP 2.09, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: UVIHVECSWOMFKT-VLGQDORFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 624.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 573.62, ALogP 2.08, HBA 9, HBD 4, PSA 179.54, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(O)cc(O)c23)cc1OC
InChIKey: VAUOBSBRAXZXPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 7915 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NCC(=O)N2CCOCC2)cc1
InChIKey: VVYLAHQMEOEEEQ-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 298.39 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.69, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(NC(N)=O)ccc1CC3N(C)CC2
InChIKey: XFXOSXWPTSUGSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.42, ALogP 2.95, HBA 4, HBD 2, PSA 76.82, QED 0.89
Compound (SMILES): CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: HZHPBBMMMLWAJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.52, ALogP 2.19, HBA 5, HBD 2, PSA 85.24, QED 0.69
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2c(F)cccc12
InChIKey: KNIDUFGILPMKIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3sccc3Cl)nc2c1
InChIKey: BXSAEFLNPBGSSC-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.76, ALogP 4.78, HBA 5, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NC3(C)CN(C#N)C3)cc2)c1
InChIKey: KQFRGELNXYLXGB-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 321.38, ALogP 2.65, HBA 4, HBD 1, PSA 65.36, QED 0.88
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: QSGIFEIYKOJPJG-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 533.63, ALogP 6.6, HBA 2, HBD 5, PSA 84.74, QED 0.13
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1
InChIKey: QOYMDLATDBQPLA-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.58, ALogP 6, HBA 7, HBD 1, PSA 81.18, QED 0.35
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1C/C=C/CCC(=O)Nc2ccc(F)cc2-c2c[nH]c1n2
InChIKey: UDWNAEIUSNSJTH-CAGULEAESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.97, ALogP 4.39, HBA 7, HBD 3, PSA 130.48, QED 0.26
Compound (SMILES): CCOP(=O)(OCC)Oc1c(C(CC(C)=O)c2ccccc2)c(=O)oc2ccccc12
InChIKey: CFPGUTVYTVHWMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.42, ALogP 5.46, HBA 7, HBD 0, PSA 92.04, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: IZTUEDHPXYDBID-QTJGBDASSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): Cl.Cl.NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: HWUHTJIKQZZBRA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega; cell proliferation in HCC70 cells)) EUB0000130bCl AKT1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): CC(Oc1cc(-c2cnn3ccccc23)cnc1N)c1cc(F)ccc1Cl
InChIKey: AKUUDOOIXFRFPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.83, ALogP 4.91, HBA 5, HBD 1, PSA 65.44, QED 0.54
Compound (SMILES): O=C(CCCCCONC(=O)c1c(Cl)cncc1Cl)NO
InChIKey: HKGUNQCCAGITDN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.18, ALogP 2.12, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC(C)(C#N)C3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UVYQSKGVXDMLTF-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 656.51, ALogP 4.91, HBA 7, HBD 1, PSA 123.47, QED 0.44
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: SOAIAJFGPBSFPA-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 688.89, ALogP 5, HBA 7, HBD 2, PSA 121.04, QED 0.29
Compound (SMILES): CN1CCC(N(C)c2nc(N3CCC[C@H]3CC#N)c3sccc3n2)CC1
InChIKey: RXKWJTKISNQUDN-HNNXBMFYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.53, ALogP 3.1, HBA 7, HBD 0, PSA 59.29, QED 0.82
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1)NO
InChIKey: XFKIJJGYGLPCRV-MJGOQNOKSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.53, ALogP 4.9, HBA 6, HBD 2, PSA 108.56, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: RKFQFGYKSOXKQZ-ZAJMFMCVSA-N
Target: BTB/POZ domain-containing protein KCTD11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q693B1
Assay: Binding affinity to recombinant N-terminal poly His-Trx tagged KCTD11 (15 to 115 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of KCTD11/cullin3a protein-protein interaction by fluorescence polarization assay
Measurement: Kd = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2372.69
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: MEMKKQYENMROMA-VVMVZBAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 603.65, ALogP 2.09, HBA 10, HBD 4, PSA 188.77, QED 0.16
Compound (SMILES): COCCOc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O
InChIKey: NEGKGYRBMPXELJ-TZRRMPRUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5456 nM (pChEMBL 5.260000228881836)
Descriptors: MW 520.58, ALogP 3.32, HBA 6, HBD 1, PSA 113.45, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5cccs5)C4)cc(C)nn23)cc1OC
InChIKey: BQCJOFKDDFBTIF-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.65, ALogP 3.65, HBA 9, HBD 1, PSA 98.06, QED 0.4
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cn(Cc2ccccc2)c1=O
InChIKey: RBCFRMSBMJOITD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 285.3, ALogP 0.36, HBA 4, HBD 2, PSA 94.19, QED 0.85
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=CC1=O
InChIKey: WDXXEUARVHTWQF-DLBZAZTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 328.45, ALogP 5.01, HBA 3, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1Br)CNCC2
InChIKey: RVEUZWFRSZUNSP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.21, ALogP 3.14, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIKey: UXEXYURPAPXPSR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant GST-tagged human DDR1 by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.35, ALogP 2.92, HBA 5, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): COCSC(C)CCSCCO
InChIKey: RGDZTXUCAOSCMW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as phosphorylation of MYPT1 using Tetramethylbenzidine as substrate in presence of ATP
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 210.36, ALogP 1.83, HBA 4, HBD 1, PSA 29.46, QED 0.49