lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIKey: BQXHUBIROWQFCN-CIBFVHANSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Granta-519 cells assessed as suppression of sDMA level incubated for 3 days by western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.81, ALogP 1.56, HBA 8, HBD 3, PSA 115.65, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O)[C@@H](C)O
InChIKey: BEIBUTUKEGXATE-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 4219.71
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CCCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LOHIKYYTCQMZSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5667 nM (pChEMBL 5.25)
Descriptors: MW 433.46
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: JGIUFXLFKQTSTL-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IQLAYXHLNAZBOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIKey: VSJVUDLHRUOQNE-XUZZJYLKSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 621.64, ALogP 4.92, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ncn1
InChIKey: JXDHZXSSDRPBDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Srctide as substrate preincubated for 60 mins followed by substrate addition in presence of 5uM of ATP and measured after 45 mins by microplate reader analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 278.31, ALogP 2.76, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Clc1ccc2sc(CCCN3CCN(c4ccccn4)CC3)nc2c1
InChIKey: AZNYLBLMCWHLSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.93, ALogP 4.1, HBA 5, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): O=C(Nc1cncnc1)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1
InChIKey: CIBNJPAPNFXEMP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-tagged wild type human FAK (376 to 1052 residues) expressed in baculovirus-infected Sf21 cells incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.56, ALogP 4.7, HBA 7, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CC(C)C1(CCOc2cc(CC(=O)O)ccc2Cl)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: VFMSUHKKMMGCJU-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 507.48, ALogP 6.94, HBA 5, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(OC)c1
InChIKey: GGALBINQVPFOCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 1 hr in presence of NADPH and 7-BFC by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 4.63, HBA 4, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): O=C1NC(NCCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LDYVHYUGOBDUMZ-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.42, ALogP 2.35, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1Cl.Cl
InChIKey: OLKGBMZFEPZGJD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.28, ALogP 3.52, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1)NO
InChIKey: PRWNDWJOZUOTNQ-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.37, ALogP 2.93, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): COC(=O)[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C(C)O
InChIKey: USYASDQVUTWEQM-ITZJNCSMSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.4, ALogP 0.63, HBA 8, HBD 3, PSA 112.91, QED 0.54
Compound (SMILES): O=C(NCCCCCCc1ccccc1)Oc1cccc(-c2nn[nH]n2)c1
InChIKey: AOUBDOMPIMAGAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.76, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)c1
InChIKey: FYCNMNIHMDLVOM-BQFCYCMXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 479.59, ALogP 0.26, HBA 8, HBD 4, PSA 161.1, QED 0.3
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(Oc2ccccc2)ncn1
InChIKey: RSZBDSJQRIEBFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835H mutant (unknown origin)
Measurement: Kd = 48.51 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.51, ALogP 3.4, HBA 8, HBD 4, PSA 120.09, QED 0.33
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC
InChIKey: UARVSLPFGRKWQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.49, ALogP 3.68, HBA 7, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=C1NC(NC2CCCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NKZBIBZXOHFILQ-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4nccnc4c3)c2)cc1
InChIKey: DSRXUFIIOXECOU-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 423.47, ALogP 4.63, HBA 4, HBD 2, PSA 92.18, QED 0.44
Compound (SMILES): COC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: YORVMWUGDVGXOQ-VHEJECIDSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.46, ALogP 3.1, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cn(CC(=O)O)nn2)c1
InChIKey: KJXQQLBVHDCMGM-IRLDBZIGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-LR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 508.51, ALogP 1.38, HBA 8, HBD 3, PSA 159.23, QED 0.33
Compound (SMILES): C=C=CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: AHBCGPIPEAXBHL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 6 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.5, ALogP 3.08, HBA 5, HBD 3, PSA 113.76, QED 0.37
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccc1)c1nnc(C)n1-2
InChIKey: RGNILOZPZGAEOE-NRFANRHFSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.03, ALogP 5.51, HBA 6, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: PROGKLMIRQVLRO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 10497.5 nM (pChEMBL 4.980000019073486)
Descriptors: MW 444.48, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIKey: VIQXHWIGOQADLR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to NT-647-NHS fluorescent dye-labeled ALKBH5 K132A mutant (unknown origin) expressed in Escherichia coli BL21(DE3) using m6A-ssDNA as substrate assessed as dissociation constant incubated for 15 mins by MST assay
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 578.46, ALogP 5.32, HBA 10, HBD 2, PSA 157.16, QED 0.11
Compound (SMILES): Fc1cccnc1OCc1cn(C2CCC(Cl)C(OC(F)F)C2)nn1
InChIKey: UZCFNRZJDCERJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.77, ALogP 3.33, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): C[n+]1cccnc1Br
InChIKey: DPKKJSJVHMIUKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C131S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1
InChIKey: GHVMFJFQOFUHRW-DISPHTKASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B 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 340.43, ALogP 2.65, HBA 4, HBD 3, PSA 78.51, QED 0.71
Compound (SMILES): Cc1csc2c(NCC(C)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: JEZXVYXQVVDVLB-UHFFFAOYSA-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 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: QKXLHLCDBNXSBT-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 626.78, ALogP 2.2, HBA 10, HBD 1, PSA 131.52, QED 0.47
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BKTRXKQBQKZJJS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone peptide/SAM as substrate by AlphaLisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 3.45, HBA 6, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C[C@@H](C)[C@@H](C)C(=O)O1
InChIKey: KABPCFNSSWBNDD-PJZIFHIWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 548.67, ALogP 2.46, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccccc3F)C2)nc1
InChIKey: KLQZWEYDBHOBOL-NSHDSACASA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): C=CC(=O)N1CC(c2nc(-c3ccc(OC(F)(F)F)cc3)c3ncn(C)c3n2)C1
InChIKey: CEAPHBAEPGSQPT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD4 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.36, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccccc1C1C=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: SIPKBYBNIVYTBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SGYOIXNBCYRZBZ-WUBHUQEYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 1249.5 nM (pChEMBL 5.900000095367432)
Descriptors: MW 550.66, ALogP 4.57, HBA 8, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Br)c[nH]c12
InChIKey: PBWSNWNCNXLSKA-CLBAZBJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7765 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccccc1C1CCN(C2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: LNIFIOVVISXXOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 384.52, ALogP 2.9, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCCC1
InChIKey: JFWUGOKLYGJDSO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 1.92, HBA 5, HBD 1, PSA 68.18, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2825 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-YUJZSFJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at NPFF1R (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1150.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: MUSJREHTLVWNQZ-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nACh receptor expressed in Xenopus oocyte by voltage-clamp based electrophysiological assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1668.93
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: MQHGUIVIAMHZIK-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 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: WKYYIJNBJSICFM-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.53, ALogP 3.5, HBA 7, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cc1F)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GIMVJRFIXCZNKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.57, ALogP 4.41, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: NSGYGAIQPMBZCX-FHULIHMCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.55, ALogP 1.21, HBA 4, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: HMARPOKRBUHXRU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 48 hrs
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 625.69, ALogP 2.35, HBA 11, HBD 3, PSA 188.73, QED 0.13
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: VTRYSFDFIFLQHT-DWLFOUALSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (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 499.54, ALogP 2.29, HBA 11, HBD 4, PSA 158.03, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2cncc(Br)c2)cc1F
InChIKey: HTYBNBXNIPTVEM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.1, ALogP 3.52, HBA 2, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): N#Cc1ccc(CCC(=O)NC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)cc1
InChIKey: XLVRVDHZIDRUAW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.63, ALogP 3.83, HBA 4, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-BWKNWUBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: ZSFJFWHLJJYXII-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA F589L mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.38, ALogP 3.66, HBA 4, HBD 3, PSA 79.04, QED 0.6
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2)N1Cc2ccccc2C1
InChIKey: JNZJGIJHTIKBID-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.64, ALogP 3.34, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCc2ccccc2)cn1
InChIKey: DARDDSOTUUTCDQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal his6-tagged human recombinant KDM4E expressed in Escherichia coli using K9me3 as substrate by SPE-MS analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.31, ALogP 2.52, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GYAIZZVMWJYEMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 743.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.61, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: MJETWLQSXDSPMC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.46, ALogP 3.14, HBA 8, HBD 1, PSA 91.89, QED 0.69
Compound (SMILES): Cc1ccc(C)c([Se]C(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: YRMQTCWGULGUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4745 nM (pChEMBL 5.320000171661377)
Descriptors: MW 405.41
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RSJIYODUVAGVDD-KOMQPUFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG fluorescence polarization assay
Measurement: IC50 = 4628 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.36, ALogP 5.41, HBA 5, HBD 1, PSA 56.27, QED 0.45
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WSZZQXQESRBTRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(N3CCC[C@@H]3C)c(N)nn2)o1
InChIKey: BADIIFQVRAAYOI-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.32, ALogP 2.62, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(NC(=O)OC(C)(C)C)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: FUNXDKLHEOUJDS-MIQSGCGPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.65, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)C(=O)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: CQSXCOJVRDNCPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.69, ALogP 3.21, HBA 8, HBD 0, PSA 75.32, QED 0.53
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L using chicken nucleosome and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-HNNXBMFYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DZDIOKWJLFYZDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-ZIQFBCGOSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to human recombinant carbonic anhydrase 5A assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.3
Compound (SMILES): COc1ccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)cc1
InChIKey: OUKDOMCENIUHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.14
Compound (SMILES): CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: OFIZPJSKLVIVNG-HMMYKYKNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: PYOHEUZJJMWWMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2 using Lys-Ala-pNA as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.55, ALogP 4.01, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2cccnc2c1)CC3
InChIKey: KHUCLHFXODHNCM-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.49, ALogP 5.21, HBA 5, HBD 0, PSA 47.73, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(Cl)c1
InChIKey: CPGFSNUZSQCPLL-YDHLFZDLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.96, ALogP 1.65, HBA 5, HBD 4, PSA 130.39, QED 0.38
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: WBJZVUPGWANLHC-RIERNIPTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)CC3)n2)sn1
InChIKey: JRUFBZGMCKTNQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.43, ALogP 1.94, HBA 8, HBD 1, PSA 80.97, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(c1)sc1nncn12
InChIKey: OSXXJJFPJYFCPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 203.27, ALogP 2.56, HBA 4, HBD 0, PSA 30.19, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F
InChIKey: OHVWXVDXHOPOLT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 292.29, ALogP 4.57, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): COc1ccc2sc3nncn3c2c1
InChIKey: FEDGPCZYTWHFKH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of PARP5B (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: WGYGPIXPXCENCU-ZDUSSCGKSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 461.5, ALogP 1.44, HBA 8, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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@@H](C)O)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: DCXHHJBCXOPIDF-UDPZDISYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2118.51
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: WIRYPTJCDMKAIN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.7, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: DGDUGLCJDSJQMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8 by fluorescence microplate reader assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 757.33, ALogP 7.3, HBA 10, HBD 1, PSA 99.57, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CC#N)n2)sn1
InChIKey: NFYDBBVZKANMEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.47, ALogP 2.47, HBA 8, HBD 1, PSA 80.97, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O)[C@@H](C)O
InChIKey: BEIBUTUKEGXATE-IIWMTREJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human Y5R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 4219.71
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: UWQKULXATKCNBV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 403.39, ALogP 4.81, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: KZVXSSLUUGFVFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 338.48, ALogP 3.45, HBA 5, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: JGIUFXLFKQTSTL-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.4, ALogP 2.98, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIKey: VSJVUDLHRUOQNE-XUZZJYLKSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 621.64, ALogP 4.92, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ncn1
InChIKey: JXDHZXSSDRPBDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation incubated for 45 mins using Srctide as substrate in presence of 1mM of ATP by microplate reader analysis
Measurement: IC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.31, ALogP 2.76, HBA 4, HBD 1, PSA 59.81, QED 0.75