lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCO)nc2N1C1CCCC1
InChIKey: LFTJTQSRPMZERJ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 3217 nM (pChEMBL 5.489999771118164)
Descriptors: MW 527.65, ALogP 2.99, HBA 9, HBD 2, PSA 97.3, QED 0.54
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CCc1cc(Br)ccc12
InChIKey: AOPXUKXKZVSYNH-ZFWWWQNUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.27, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CCN2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JQWSJFZUJYHGOA-NRFANRHFSA-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-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 688.79, ALogP 3.3, HBA 12, HBD 2, PSA 163.92, QED 0.25
Compound (SMILES): Nc1ncn(-c2c(Cl)cc(C(F)CF)cc2Cl)c(=O)c1C(=O)Nc1cncc([C@H]2CCCCN2)c1
InChIKey: CUNCVWDUAGWLLO-QRWMCTBCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Nanoluc-GSK2beta (unknown origin) expressed in HEK293 cells measured after overnight incubation by NanoBRET- cellular assay
Measurement: IC50 = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.37, ALogP 4.56, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C(C)C
InChIKey: QOEAJUYCONHKSS-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.06, ALogP 2.97, HBA 9, HBD 2, PSA 97.3, QED 0.55
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncc(OC)c4)CC3)C2)C1
InChIKey: RPYZUTVAIAMGGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Modulatory activity at M3 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 3.42, HBA 7, HBD 0, PSA 71.03, QED 0.66
Compound (SMILES): Clc1ccc(Cl)c(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c1
InChIKey: VWLARPQJDBXNHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4C[C@H](OC)C4)ccc3OC)c12
InChIKey: XTOCTCIKCKBZSK-FKBYEOEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 518.66, ALogP 4.06, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CC1CC(N2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)C1
InChIKey: KUXIDLRENHOCPC-WSPTXZBUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.61, ALogP 5.93, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C3CC3)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: ZKSNEIATQWBELI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.72, ALogP 5.6, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C#N)ccc1Br
InChIKey: TWDSMIGLXZUOAN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 385.67, ALogP 4.08, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): CC(C)c1cccc(OCc2cccc3ccccc23)c(=O)c1
InChIKey: QVUCFEFCUSZQBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KWOQGIRGWSNHLS-WQICJITCSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Binding affinity to Cathepsin V (unknown origin) assessed as inhibition constant by Morrison equation based analysis
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NVHNNMFMZXUGCM-NJOAMBNBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 443.51, ALogP 1.98, HBA 7, HBD 3, PSA 133.96, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(S(=O)(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: FJVNKWJIYMJLFJ-LEWJYISDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 429.54, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TUNMFPKFAOLCFS-DCHHJFKFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.96, ALogP 2.63, HBA 7, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(F)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OVROKLIDIOFYKN-JMPBASAESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)c1)NO
InChIKey: JQJNIXATVHQVER-YXWZHEERSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 0.103 nM (pChEMBL 9.989999771118164)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIKey: GYXKWVJXYABBJD-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.42, ALogP 4.53, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate incubated for 45 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in wild type human HCT-116 cells assessed as inhibition of S-adenosylmethionine
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)C1CC1)CO2
InChIKey: WEFARBCOTCXKMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 3.65, HBA 5, HBD 1, PSA 89.21, QED 0.77
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)n(C)c4)CC3)C2)C1
InChIKey: QGNKTRVGKDRABY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Modulatory activity at M3 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 0, PSA 70.91, QED 0.69
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1
InChIKey: CBBAJCXGDTVFAS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 324.34, ALogP 3.08, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: KCOGRWOKCHRBNP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.48, ALogP 4.47, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): O=c1cccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YQDITWJHEDBVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: HNXITMUSURZDEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 595.69, ALogP 5.03, HBA 10, HBD 3, PSA 120.95, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: OOGOBUUIANYZRM-ALOJWSFFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.51, ALogP 7.64, HBA 6, HBD 3, PSA 73.31, QED 0.26
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZTSWJYLSSMNWHB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.91, ALogP 3.35, HBA 7, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: M-phase phosphoprotein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99549
Assay: Antagonist activity at MPP8 chromodomain (unknown origin) using p42 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: XLRSFMDEDSFKAM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged C-terminal His-tagged human HDAC4 (627 to 1084 end residues) expressed in baculovirus expression system in Sf9 cells using Boc-Lys-(trifluoroacetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1
InChIKey: CVPPYTBXQSXMGE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.46, ALogP 4.11, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIKey: UKTYROIUESGFEH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2C2CC2)cc1
InChIKey: NMJQCVNZORIPEV-XTRLNYPVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 136.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 485.5, ALogP 2.33, HBA 8, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: YHZCEFCQEDUYKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.37, ALogP 2.7, HBA 4, HBD 1, PSA 62.82, QED 0.5
Compound (SMILES): O=c1cccccc1OCc1ccc(Br)cc1
InChIKey: POXJHAUAWJWGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.14, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)Nc2ccccc2N)OC1=O
InChIKey: QECLOIUZLJFLMY-XNRLFCJISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 598.75, ALogP 3.03, HBA 10, HBD 4, PSA 164.87, QED 0.22
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: UBWFHXFIEWGHQT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CC1(C)CN(c2cc(N3CCC4(CCCC(=O)N4c4ccc(Cl)c(F)c4)CC3)ncn2)C1
InChIKey: BZKBEABOPVGHFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.98, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCCOC)ccc3OC)c12
InChIKey: FFWOYVOYVTZCBB-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.68, ALogP 4.31, HBA 9, HBD 4, PSA 119.48, QED 0.17
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QKJLXHNKHNDHAP-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.55, ALogP 4.35, HBA 9, HBD 2, PSA 123.3, QED 0.36
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCC(C)CC3)n2)C1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.74, ALogP 2.04, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: VVQUZSHZGZOQRU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (501 to 952 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3COCCO3)n2)cc1
InChIKey: PVEAJYWHLXMMDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.45, ALogP 3.32, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: JWWFFXVZAYJBNW-VDYROPKHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 759.11, ALogP 4.25, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: HUNMSOUQNGRQCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): CCNNC(=O)c1cc(F)c(Cn2c3ccccc3c3ccccc32)cc1F
InChIKey: SKTUJHKCFFCXLH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 4.38, HBA 3, HBD 2, PSA 46.06, QED 0.51
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: XMBJXDQRLMKYGV-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.49, ALogP 4.3, HBA 7, HBD 4, PSA 91.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: XPFFRJWZDGFTGT-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=c1cccccc1OCc1ccccc1C(F)(F)F
InChIKey: CLJSXMYYNNVWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 280.25, ALogP 3.64, HBA 2, HBD 0, PSA 26.3, QED 0.86
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1
InChIKey: OMYHFYBKBHLXKI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells assessed as inhibition of TL8-506 induced TNF release preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 4 hrs by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 387.48, ALogP 3.09, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C\c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-FYJGNVAPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at Gal4-fused full length RXRalpha LBD (unknown origin) transfected in HEK293T cells co-transfected with pG5luc reporter and Renilla-luc assessed as inhibition of 9-cis-RA induced transactivation incubated for 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-RUZDIDTESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): CCCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: ZBCFZPLXMRZCKM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 529.69, ALogP 4.14, HBA 5, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CC(C)Oc1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RDBXDKAXTSZQAP-RDJZCZTQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 369.44, ALogP 3.3, HBA 6, HBD 2, PSA 63.48, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)c1nccs1
InChIKey: YULXMMYEJYZEGC-HJOGWXRNSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of full length TMPRSS2 (unknown origin) expressed in African green monkey Vero E6 cells using Boc-QAR-AMC as substrate incubated for 24 hrs by microplate reader analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 650.76, ALogP 1.36, HBA 9, HBD 7, PSA 231.48, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: IMJWOIMZLAAKJY-LMUOQGPPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 784.09, ALogP 2.11, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): CCCNNC(=O)CCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: BGFOUVCGPHQKTJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 4.63, HBA 5, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): Cc1cnc(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)[nH]c1=O
InChIKey: RMWBLGVFHCLGKW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 343.41, ALogP 2.33, HBA 5, HBD 2, PSA 91.92, QED 0.5
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CSc3nccc(=O)[nH]3)ccc21
InChIKey: WYWZHGPEYKORDV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.38, ALogP 1.65, HBA 5, HBD 1, PSA 83.13, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C
InChIKey: YNEYLFSUGLRNQV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.49, ALogP 4.12, HBA 5, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)[nH]c4)CC3)C2)C1
InChIKey: UULQGKLOZVIIFS-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Modulatory activity at M3 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.53, ALogP 2.71, HBA 6, HBD 1, PSA 81.77, QED 0.76
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: ALSUHNRRMDFCPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 438.94, ALogP 4.1, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIKey: NBIXYUICJXVMER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: NWJLKFZOBGFPDO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.45, ALogP 4.67, HBA 5, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) expressed in HEK293 cells assessed as cellular target engagement measured after 1 hr incubation by NanoBRET intracellular kinase assay
Measurement: EC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccccc32)cc1F
InChIKey: IEGIYGXXOGDPOL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 5.04, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: SBLBKUZNZPRWCR-YNMZEGNTSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 91.71 nM (pChEMBL 7.039999961853027)
Descriptors: MW 647.64, ALogP 8.6, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncccc23)C1
InChIKey: SZMIGDNVDMGHAE-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.41, ALogP 3.92, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA (unknown origin) assessed as dissociation constant
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of NUAK2 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1
InChIKey: VGZCUIGNJPITTG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.45, ALogP 2.84, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1
InChIKey: ZYVDAOLGVWPUCT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.53, ALogP 4.69, HBA 5, HBD 2, PSA 88.39, QED 0.33
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCc4cccnc4)ccc3OC)c12
InChIKey: JAPURHPQFSPYDV-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.68, ALogP 4.87, HBA 9, HBD 4, PSA 123.14, QED 0.17
Compound (SMILES): COc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ccn1
InChIKey: HJUSYDIJANMTDQ-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.51, ALogP 2.81, HBA 8, HBD 4, PSA 104.22, QED 0.59
Compound (SMILES): CSc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: PLPJICZLPKGFJU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.87, ALogP 3.87, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cn1
InChIKey: SUXLLQLSMDLJKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 358.44, ALogP 3.31, HBA 6, HBD 1, PSA 73.7, QED 0.78
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccc(F)c(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FBQHUNWMLCACFB-YOEHRIQHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1
InChIKey: XFNOBGBFOXWYDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 472.87, ALogP 4.77, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCCc3ccccc3)cc2)cc1
InChIKey: JPZKMBXESWTNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 577.73, ALogP 4.58, HBA 5, HBD 3, PSA 93.78, QED 0.15
Compound (SMILES): O=c1cccccc1OCCCCl
InChIKey: CVLMJJPKSLGEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 198.65, ALogP 2.05, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: DCCTVOHAPVNITH-JKIUYZKVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.61, ALogP 6.08, HBA 6, HBD 3, PSA 73.31, QED 0.44
Compound (SMILES): CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: PRFSMELGALYILG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 491.51, ALogP 3.44, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced human STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 33 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 9.77 microM)
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(CCOc2ccc(F)c(F)c2)cn1
InChIKey: YZHBLJWECQTCQE-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.39, ALogP 2.59, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): Oc1cc(CCc2ccc(C(F)(F)F)cc2)nc(OCC2CCCCO2)c1
InChIKey: YJGGCXDJWHUJRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 381.39, ALogP 4.54, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: LVXLXAQAEFGYLU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 2.65, HBA 4, HBD 4, PSA 98.91, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: JLWPGHBCSQOAAO-QXUSSCGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 820.12, ALogP 2.69, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(F)c2F)n1
InChIKey: TYETXTJMHISJDG-SECBINFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction of acetaminophen metabolite formation using phenacetin as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.35, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCN3C(C)=O)n1
InChIKey: YXUAZTMAIAXDTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.46, ALogP 2.61, HBA 5, HBD 1, PSA 83.13, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(NC(C)c3ccccc3)n2)c1
InChIKey: APEHHZNVVDMLLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 347.42, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): CCNNC(=O)c1cc(F)c(Cn2c3ccccc3c3cccnc32)cc1F
InChIKey: GTXFHBUBPVNDHJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.77, HBA 4, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2cccc(F)c2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: HBDQXAXAVBSOBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): O=C(Nc1ccc(-c2cc(N3CCOCC3)c3nc(N4CCOCC4)sc3c2)cc1)Nc1cccnc1
InChIKey: QSRFYGNECVTXBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 516.63, ALogP 4.68, HBA 8, HBD 2, PSA 91.85, QED 0.4
Compound (SMILES): O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CCN2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JQWSJFZUJYHGOA-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 688.79, ALogP 3.3, HBA 12, HBD 2, PSA 163.92, QED 0.25
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67