lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3c(F)n[nH]c23)c(=O)[nH]c1=O
InChIKey: XEGYOHCORJZWNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CCN3CCOCC3)CC2)n1
InChIKey: XYJJFGCFMUCSKK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 2.51, HBA 7, HBD 0, PSA 67.52, QED 0.76
Compound (SMILES): NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CF
InChIKey: DBUNBDSGZDSPOW-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as K+ currents by automated patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 0.92, HBA 5, HBD 2, PSA 122.04, QED 0.45
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: HAZSBPWUMWZBDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 408.5, ALogP 4.67, HBA 5, HBD 2, PSA 72.73, QED 0.48
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)c1n[nH]c2ccccc12
InChIKey: IHIVDYNEPGPRDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.49, ALogP 3.91, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc(-n3ccnc3)c3ccccc3n2)cc1
InChIKey: LSBBUIAGNZFGEL-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 357.37, ALogP 3.27, HBA 6, HBD 1, PSA 89.77, QED 0.57
Compound (SMILES): O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LGCHSPYDLIKTIC-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.37, ALogP 3.37, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: LMXLOYKFDZEHCS-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZMYPJUHAZZSTQN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 1505.7 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.54, ALogP 3.41, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2c(C)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: PIWWAZGACIXNOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.55, ALogP 2.85, HBA 9, HBD 3, PSA 115.8, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: JKDOLJKPWNOURO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 531.59, ALogP 6.08, HBA 7, HBD 2, PSA 97.84, QED 0.24
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C
InChIKey: PXASRTHMOZEGGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.95, ALogP 4.75, HBA 4, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): N#CN1CC2CCCC(Nc3cccc(C(F)(F)F)c3)C2C1
InChIKey: GERZPMVLKADKPE-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6cccc(S(=O)(=O)N7CCOCC7)c6)c5)cc24)CCCCC3)C1
InChIKey: WRFGXXCXIRTJNE-UQIIZPHYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 598.77, ALogP 4.87, HBA 8, HBD 2, PSA 113.68, QED 0.3
Compound (SMILES): CC(=O)NCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3cn(C)cn3)c2)c(-c2ccccc2)n1
InChIKey: WOXZGVPKIRNQQA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.48, ALogP 4.45, HBA 6, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): CNCC(=O)NC(Cc1cccc(OC)c1I)C(=O)OC
InChIKey: HHACPAUQPPKFJU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.22, ALogP 0.72, HBA 5, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): Brc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: OZAHEVLLVSEENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 278.15, ALogP 2.7, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1F.Cl
InChIKey: NVSFDSQTKASYKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.37, ALogP 2.49, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
InChIKey: BHDRCBRVTBITOC-LELXDKESSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.59, ALogP 4.43, HBA 6, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(N2CCOCC2)cc1
InChIKey: YEAWFNUSZVSSLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.44, ALogP 1.42, HBA 8, HBD 3, PSA 139.36, QED 0.44
Compound (SMILES): CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCO1
InChIKey: HKOHBSFGQVYMGV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 379.44, ALogP 3.36, HBA 4, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OGOUVFOKYOKPNY-XMURTRJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length human HDAC3 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 457.57, ALogP 4.75, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: MOQWSIABFGAXAW-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.54, ALogP 3.84, HBA 7, HBD 1, PSA 113.6, QED 0.51
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccnc5)cccc34)CC2)s1
InChIKey: ZRRURNPVVSZWQV-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.71, ALogP 3.44, HBA 11, HBD 2, PSA 142.54, QED 0.32
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)cc(F)c4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: ZKIJYXSTJPLSCY-FQEVSTJZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.39, ALogP 4.65, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: FAGMEXODQJCIFM-GRXQJBFDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 450.46, ALogP 0.38, HBA 11, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OQSBQXVIMQMCES-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccc(O)cc1
InChIKey: ITDVEUYCYGJTJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 3.03, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)c(F)cc3F)s2)c1=O
InChIKey: LRPKHAICDSLLTF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 351.33, ALogP 1.7, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: QOVTUCLLIZZCHG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 13.94 nM (pChEMBL 7.860000133514404)
Descriptors: MW 458.51, ALogP 2.71, HBA 7, HBD 3, PSA 113.24, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: UCSHINHOAVARGQ-GOSISDBHSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.6, ALogP 4.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C1NC(Nc2nncs2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMBKAVGTUWUVBS-OQFOIZHKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 328.38, ALogP 2.09, HBA 8, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3cccnc23)s1
InChIKey: VEIRVHDVALFYDP-CABCVRRESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 404.5, ALogP 3.98, HBA 8, HBD 1, PSA 85.71, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: YXGLPPYKPHYFGE-GIDUJCDVSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human topoisomerase 2-beta assessed as reduction in relaxation of pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 365.43, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5cccnc5)cc24)CCCCC3)C1
InChIKey: QGEOXZBYCVOQPZ-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 13711 nM (pChEMBL 4.860000133514404)
Descriptors: MW 358.49, ALogP 4.1, HBA 4, HBD 1, PSA 55.04, QED 0.7
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NC4CCCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: XZJHYNMIHBWFCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.09, ALogP 6.4, HBA 7, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C1NC(N[C@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-IUIMMGEKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: QZZHYZMBAUORBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4cnc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2
InChIKey: ILTRRPZQEDFWTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.51, ALogP 4.71, HBA 8, HBD 2, PSA 94.08, QED 0.47
Compound (SMILES): N#Cc1c(F)c(F)cc(C(=O)O)c1F
InChIKey: GZUHLIHTFRDVMF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Inverse agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.1, ALogP 1.67, HBA 2, HBD 1, PSA 61.09, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIKey: HFDDYMAKGOBYDX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in forskolin-stimulated human bronchial epithelial cells derived from primary CF assessed as increase in membrane expression in presence of GLPG2222 by measuring change in Ieq preincubated for 24 hrs followed by measured for 20 mins for every 2 mins by transepithelial clamp circuit (TECC) assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 585.71, ALogP 2.66, HBA 9, HBD 1, PSA 112.9, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(-c3ccccc3)[nH]c12
InChIKey: XEEJPJYYTFYTKR-NNSZDBMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC(C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: HIHLCOANWGGTMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused JAK3 (811 to 1124 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.9, ALogP 4.21, HBA 7, HBD 3, PSA 119.23, QED 0.45
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12
InChIKey: GOMZFYXJYBWQHL-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by AlphaLISA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.5, ALogP 1.02, HBA 10, HBD 3, PSA 138.55, QED 0.38
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)N[C@H]2CN(CCOC)C[C@@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-OFNKIYASSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 2483.7 nM (pChEMBL 5.610000133514404)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIKey: XAHMIJCNFUSTMT-UHFFFAOYSA-N
Target: Diacylglycerol kinase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P49619
Assay: Inhibition of human DGK gamma using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.51, ALogP 3.9, HBA 8, HBD 0, PSA 108.3, QED 0.29
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(C(C)(C)O)c3)c(=O)c2)nc(N)n1
InChIKey: WSQIOHJTYPJGNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor (unknown origin) assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.53, ALogP 4.01, HBA 7, HBD 2, PSA 117.82, QED 0.47
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCN(S(=O)(=O)C2CC2)C3)ncc1C(F)(F)F
InChIKey: WFWPAJPVDYNPHY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 470.52, ALogP 2.85, HBA 7, HBD 3, PSA 113.24, QED 0.51
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cc(F)cc(F)c3)cc2c1
InChIKey: JEIKSQPRRWEWBN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.35, ALogP 3.95, HBA 4, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CNC(=O)c1nnc(NC(=O)C2CC2)c2[nH]c(-c3ccc(N)cc3OC)cc12
InChIKey: FGFGLAJKHODMGZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human recombinant TYK2 (556 to 871 residues) incubated for 10 hrs by microplate reader based analysis
Measurement: Kd = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 380.41, ALogP 1.92, HBA 6, HBD 4, PSA 135.02, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: RPMURXCKVNGXKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.26, ALogP 3.07, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(F)cc(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: KSZIELZVRSLDCC-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JPVJPXAQFGYJDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.47, ALogP 3.34, HBA 7, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2cc(F)c(N3CCC4(CCOCC4)C3)c(F)c2)ccn1
InChIKey: XBRLZBYMEGPKHS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 424.5, ALogP 5.04, HBA 4, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNCc1ccccc1
InChIKey: GEHMLSCACFSKHU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.32, ALogP 2.29, HBA 5, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: FMEUTJXSLMQEMU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 BD1 (unknown origin) using H4KAc as substrate incubated for 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 5.18, HBA 8, HBD 5, PSA 151.13, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-JTQLQIEISA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of human HspA6 by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(NO)c1cccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)c1
InChIKey: ZZGAAQVFOFCQOB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1
InChIKey: WDOIGTLGPBWFKJ-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 7079 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.68, ALogP 2.75, HBA 11, HBD 2, PSA 129.65, QED 0.48
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccc(CN(C)C)c5)cccc34)CC2)s1
InChIKey: IDLJSUGSFVPEFU-FQEVSTJZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 638.82, ALogP 4.11, HBA 11, HBD 2, PSA 132.89, QED 0.26
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3ccc(Cl)cc3)O2)nc(N2CCOCC2)n1
InChIKey: FJMQVZDOLVTKPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 463.93, ALogP 3.52, HBA 9, HBD 2, PSA 110.78, QED 0.6
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: GYRJFKFZTHWZOR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ at 50 uM by fluorescence based analysis
Measurement: IC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 501.02, ALogP 3.75, HBA 8, HBD 6, PSA 136.12, QED 0.16
Compound (SMILES): C=C(C)[C@H](CCC(C)=O)[C@@H]1c2c(cc(CCCCC)c(C(=O)O)c2O)O[C@@H]1O
InChIKey: WLIVEALPSYDFKF-REDKUUPNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 transfected in HEK293 cells assessed as inhibition of icilin induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by icilin stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.48, ALogP 4.18, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C(=O)OC)c2)=C1C
InChIKey: GLJHNGGXVZNBGA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.94, ALogP 4.11, HBA 6, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): C[C@H]1CC[C@@H](N)CN1c1ncnc2[nH]c(Cl)c(-c3cccc(C#N)c3)c12
InChIKey: IWFMUUASEIUTAN-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of MAP4K3 (unknown origin) by by FRET based Z'-LYTE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.86, ALogP 3.47, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: TUROMDAKFFLACO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsomes CYP1A2 using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 3.18, HBA 7, HBD 1, PSA 130.68, QED 0.31
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
InChIKey: KEGLNBCLJXFLRV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human 6His-tagged recombinant STING R232H mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 363.31, ALogP 2, HBA 6, HBD 2, PSA 117.96, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@H]3OC)cnn12
InChIKey: UACFRVQSXPAUJZ-HZPDHXFCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.72, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NNC(=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](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XKMBEAKKWBHVCG-PUZSIGLKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2158.57
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCC3)c[nH]c12
InChIKey: KGJOXAHHYIGDDO-MCXQERHISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2823 nM (pChEMBL 5.550000190734863)
Descriptors: MW 553.7, ALogP 4.89, HBA 5, HBD 4, PSA 97.82, QED 0.36
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: CPEPQCMLINGXPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.51, ALogP 1.51, HBA 5, HBD 2, PSA 118.8, QED 0.72
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4c(F)cccc4C(F)(F)F)C3)C[C@H]2N1
InChIKey: JFVCHTHNSGAFJV-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=O)NC2=O)cc1
InChIKey: JBOKBLSWHXNCMS-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cn(C)nc5C(F)(F)F)cccc34)CC2)s1
InChIKey: XXIJVHQIPGRQNK-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 653.71, ALogP 3.8, HBA 12, HBD 2, PSA 147.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CNCC(F)(F)F)cc2n1
InChIKey: NEOUIASYWBDWHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK-499 from hERG expressed in HEK293 cells by automated patch-clamp assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 377.34, ALogP 3.79, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): CN1CCC(N(CCCN)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: CYZOLNVYTJFHLM-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 513.6, ALogP -0.7, HBA 12, HBD 4, PSA 173.81, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Nc1nncs1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZVCIGFZJQSFSGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.62, ALogP 6.34, HBA 12, HBD 1, PSA 126.69, QED 0.15
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CCNC[C@@H]4C)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIKey: XPOSONRWHCKUDU-GJZGRUSLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.02, ALogP 4.66, HBA 8, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): Cc1ccc(OCCNCCCF)c(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIKey: VDHHNYKYQYVKKQ-CRICUBBOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.54, ALogP 5.84, HBA 3, HBD 2, PSA 40.29, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3F)C2)nc1
InChIKey: JCECPTHRURCVHN-LLVKDONJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2516 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: PYUKJNGCYVMNAJ-ZOBUZTSGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.56, ALogP 0.72, HBA 5, HBD 4, PSA 130.39, QED 0.34
Compound (SMILES): CC(C)CC1(CCOc2cc(Cl)cc(CC(=O)O)c2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: WTRKBMOSZADWDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.51, ALogP 7.33, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: VVVOXIMEZCMSSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 275.75 nM (pChEMBL 6.559999942779541)
Descriptors: MW 408.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1C(F)(F)F)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: KXDQPAPDYNGFQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 685.61, ALogP 8.51, HBA 9, HBD 1, PSA 100.91, QED 0.1
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)C2(CC2)CN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
InChIKey: GIIXXTIREUPXSF-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 503.65, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.63
Compound (SMILES): CN1CCC=C(c2n[nH]c3c(Cl)cc(F)cc23)C1
InChIKey: LBFGAEZHJXZHFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 265.72, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)C)cc1)n2CCC(C)C
InChIKey: SKPVSXMCZMZIKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Pseudo-irreversible inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 464.61, ALogP 5.22, HBA 5, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCCCC1
InChIKey: RJVQZTLPHCJXNB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cc1ccc(C2=C(n3ccnn3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: PPMZNAUMLDUKGH-QHCPKHFHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as increase in luciferase activity incubated for overnight by Steady-Glo Luciferase analysis
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 524.47, ALogP 5.65, HBA 5, HBD 1, PSA 69.04, QED 0.32