lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(F)(F)F)ccc2OC)[nH]1
InChIKey: HSFRSCKOBBRJQG-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.68, ALogP 6.31, HBA 5, HBD 2, PSA 87.32, QED 0.28
Compound (SMILES): Cc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
InChIKey: MKGGMBKNAGTJNM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.32, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Br)nc1)C1C(C(=O)NC2CCNCC2)C2CCC1C21CC1
InChIKey: ZOXSBXWIXXRPQP-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) by calcium mobilization assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.38, ALogP 2.7, HBA 4, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FXRXNBVYNBHKIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.48, ALogP 5.24, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): c1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: ZFQVDMYZDIWCEU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(F)c2[nH]c(C(=O)O)cc12
InChIKey: CPCGCVQYWZHTSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.74, ALogP 3.98, HBA 2, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc4cc(-c5cnn6c5CN(CCF)CC6)ccc4cn3)cn2)CC1
InChIKey: OJQUMPNKISYUBU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.61, ALogP 3.28, HBA 8, HBD 1, PSA 82.42, QED 0.42
Compound (SMILES): Cc1cc2cccc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: VUHIQCLYTZKCIE-QZTJIDSGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 382.51, ALogP 2.68, HBA 4, HBD 4, PSA 86.02, QED 0.65
Compound (SMILES): COc1ccc2c(CCl)cc(=O)oc2c1O
InChIKey: WMDNBYKBXSWEDH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 240.64, ALogP 2.25, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): O=C1N=C(NCc2ccc(O)cc2)S/C1=C\c1ccc(-c2ccc(OC(F)(F)F)cc2)o1
InChIKey: XBNSDSICMKKSSG-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.43, ALogP 5.31, HBA 6, HBD 2, PSA 84.06, QED 0.5
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIKey: MHQGESGQFKPTIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.84, ALogP 3.2, HBA 4, HBD 2, PSA 87.25, QED 0.5
Compound (SMILES): Nc1nc(-n2cc(O)cn2)nc(-n2cccn2)c1Br
InChIKey: XSLJSHJSFPBCAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine 2A receptor expressed in HEK293 cells incubated for 1.5 hrs by beta scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 322.13, ALogP 0.9, HBA 8, HBD 2, PSA 107.67, QED 0.73
Compound (SMILES): Clc1ccc(SSc2nccs2)c(Cl)c1
InChIKey: PVKRTLDLPMRSPW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.25, ALogP 5.25, HBA 4, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2(C)C
InChIKey: QVXGQFQOUQCCDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.45
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1OCC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: CCXFNJSHGTUHNE-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 607.66, ALogP 6.7, HBA 6, HBD 3, PSA 109, QED 0.14
Compound (SMILES): N#Cc1ccc(OCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: JVPUEBYYUCOOCE-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.42, ALogP 2.08, HBA 7, HBD 1, PSA 119.11, QED 0.75
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CIFGXRFRTRCQAC-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 462.53, ALogP 5.82, HBA 4, HBD 0, PSA 40.8, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)C1CCCCC1)c(O)c2O
InChIKey: NMBGJFGHSZRGIR-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.44, ALogP 2.95, HBA 6, HBD 3, PSA 120.77, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)s1
InChIKey: BUEHDLBJJRIFIV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.64, ALogP 4.99, HBA 10, HBD 2, PSA 118.99, QED 0.19
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: SYKQOVVZSRWKHB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.52, ALogP 5.42, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)CCc2ccccc2)CC1
InChIKey: UNRHATFEZJXIKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.57, ALogP 2.68, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): CN(C)c1ccccc1C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: FRDPEVBYEIVAJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.4, ALogP 2.91, HBA 3, HBD 3, PSA 68.36, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AGYOQXUERREJAL-XAZZYMPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 323.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.01, ALogP 4.84, HBA 8, HBD 2, PSA 124.49, QED 0.23
Compound (SMILES): CC1CCCCN1C(=O)CCN1CCCc2ccccc21
InChIKey: OYQSJQCVYUUOTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.42, ALogP 3.23, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-RUXDESIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 assessed as phosphorylation level in presence of 1 mM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIKey: UHPMAJMYBCEHQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.5, ALogP 2.92, HBA 7, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): CNC(=O)C1CN(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AEUBNDCMJQJVBT-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 606.73, ALogP 3.23, HBA 7, HBD 1, PSA 125.98, QED 0.33
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccccc4C(=O)O)c3)nn2)cc1
InChIKey: LHQYQRUIWMRCTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 493.5, ALogP 2.67, HBA 7, HBD 4, PSA 177.5, QED 0.29
Compound (SMILES): COc1cccc(C(c2ccc3cccnc3c2O)N2CCOCC2)c1OC
InChIKey: QPHWILHOQHBVES-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.44, ALogP 3.38, HBA 6, HBD 1, PSA 64.05, QED 0.73
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1F.O=C(O)C(F)(F)F
InChIKey: YROCYPHIXRWIFQ-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 575.71, ALogP 3.55, HBA 6, HBD 4, PSA 140.69, QED 0.25
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XQQUUIQYQFCYDD-GHVJWSGMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.32, ALogP 3.74, HBA 7, HBD 3, PSA 143.99, QED 0.4
Compound (SMILES): Ic1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: JZWOSDQVCHVJMK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.2, ALogP 3.25, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(=O)N3CC(F)(F)C3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: VKMPZJPIHUBZRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.87, ALogP 2.93, HBA 5, HBD 1, PSA 98.29, QED 0.66
Compound (SMILES): Cc1c(/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: VKBRVOQNTMKLML-OGLMXYFKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.52, ALogP 5.24, HBA 5, HBD 0, PSA 44.22, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1
InChIKey: XKYPCEZOCNDCNO-KRXBUXKQSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 4672 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.18, ALogP 4.06, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC(C)NS(=O)(=O)c1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: XOPOQDBZOVZSJA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.64, ALogP 4.51, HBA 4, HBD 3, PSA 104.37, QED 0.31
Compound (SMILES): CN(C)C(=O)/C=C/c1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIKey: MQOYYWXYQFXAQL-CMDGGOBGSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.61, ALogP 4.48, HBA 6, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccccn7)cccc6[nH]5)c4n3)c2)C1
InChIKey: YZZYRGCQGLYBDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.55, ALogP 6.07, HBA 5, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): CN(C)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1
InChIKey: MNBUPWRLQABTMO-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.47, ALogP 2.36, HBA 5, HBD 1, PSA 61.36, QED 0.79
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1
InChIKey: KOVNLGSITVPOLE-JTHROIFXSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.53, ALogP 4.82, HBA 4, HBD 2, PSA 52.7, QED 0.37
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: XDOBRMXHVPYYHR-QPJJXVBHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 363.29, ALogP 3.87, HBA 4, HBD 1, PSA 72.44, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)C2CC2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: YOBZXKWUCZLGPX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 812.95, ALogP 3.43, HBA 12, HBD 2, PSA 194.79, QED 0.18
Compound (SMILES): O=C(c1cccnc1Cl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ATCSNPSVGMYLOA-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 460.79, ALogP 5.59, HBA 3, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(S(N)(=O)=O)CC2
InChIKey: GUVYVRSFYHAUGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.09, ALogP 3.37, HBA 9, HBD 3, PSA 156.61, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NC(=O)N3CCOCC3)cc2/C1=C\c1ccc(F)c(Cl)c1
InChIKey: UWGYCZLFEZKVSN-OQLLNIDSSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 23140 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.83, ALogP 3.84, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CC(C)ON(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YRTOZWSBIAFONY-ROUUACIJSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.36, ALogP 3.39, HBA 5, HBD 2, PSA 92.86, QED 0.62
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: GVXQURRQOJWKDZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 420.21, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCC34CN(C)C4)cccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: PGJOBKWNEUVOKP-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.93, ALogP 2.06, HBA 7, HBD 1, PSA 74.88, QED 0.63
Compound (SMILES): O=c1ccc2ccc(OCCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: SRDPBSMBUFMDIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4329 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)CC4CC4)CC3)nc21
InChIKey: XZKHOZLKTBKGNZ-XMSQKQJNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 461.59, ALogP 1.88, HBA 8, HBD 2, PSA 117.42, QED 0.67
Compound (SMILES): CCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC)cn3)c(=O)n(C(C)C)c2n1
InChIKey: JMGXNHQIHCENOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.65, ALogP 3.46, HBA 11, HBD 1, PSA 145.51, QED 0.34
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc(C(F)(F)F)c4)C3)C2)s1
InChIKey: MNXUWVNOCREBOO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.51, ALogP 3.93, HBA 6, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCC1CCCCC1
InChIKey: JQHWULYLAFHIBP-JAUCPEOQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.81, ALogP 8.97, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](N)CCCCNC(=O)CC[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KQQIMQYIVCDYKR-VHKIPXMSSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 930.03, ALogP -4.03, HBA 13, HBD 16, PSA 428.26, QED 0.04
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5nn(C)cc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: RKDDSUDMXFXCOU-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 441.54, ALogP 4.35, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: LMSRFWOABGPIQU-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.32, ALogP 1.24, HBA 6, HBD 3, PSA 120.77, QED 0.61
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccncc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MWNLXVWXDUUBOO-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.48, ALogP 3.86, HBA 6, HBD 1, PSA 74.25, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCc1ccc(C(=O)NO)c(-c2ccccc2)c1
InChIKey: NZZXJHIUQAVZSF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.4, ALogP 3.1, HBA 4, HBD 4, PSA 115.73, QED 0.38
Compound (SMILES): Cc1c(-c2ccc3c(c2)/C(=C/c2cc(C#N)c[nH]2)C(=O)N3)cnc2c1NCCO2
InChIKey: YYOIGXHMRKRQCY-IUXPMGMMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human HPK1 expressed in baculovirus infected insect cells using SRKS1 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by TR-FRET assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 383.41, ALogP 3.55, HBA 5, HBD 3, PSA 102.83, QED 0.59
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)cc1
InChIKey: FJCXVJRIHQRRJC-GUDVDZBRSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 7342 nM (pChEMBL 5.130000114440918)
Descriptors: MW 403.43, ALogP 2.89, HBA 5, HBD 0, PSA 80.75, QED 0.57
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)cn1)c1cccc(F)c1
InChIKey: GDOVYQDPXUPXHT-VOTSOKGWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 2503 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIKey: KDLONTSSTQPRHF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 356.33, ALogP 1.04, HBA 6, HBD 3, PSA 117.98, QED 0.66
Compound (SMILES): Cc1cc(Nc2cn(C)nc2C#N)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: PPHJYFQIILRUBT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.4, ALogP 1.87, HBA 7, HBD 2, PSA 104.74, QED 0.86
Compound (SMILES): Cc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: YLAKUYJASUOHOV-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8087 nM (pChEMBL 5.090000152587891)
Descriptors: MW 352.32, ALogP 2.47, HBA 5, HBD 2, PSA 90.94, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)sc2NC(=O)c2ccccc2)cc1
InChIKey: UXOIOSDOPPCITK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 513.58, ALogP 5.47, HBA 7, HBD 2, PSA 98.78, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: PQNMDRSESKVMOM-MSDKKNTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1050.38
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(F)cc2)=N\O)c2nonc12
InChIKey: KCXXQNDUBKRRLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 331.26, ALogP 2.71, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(C(F)(F)F)cc1Oc1nn(C)c(=O)c2ccsc12
InChIKey: BHUGVRRRIPDZFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.41, ALogP 5.92, HBA 5, HBD 0, PSA 44.12, QED 0.38
Compound (SMILES): CNc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: SBFVGZLRYYBGLD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 301.35, ALogP 3.8, HBA 5, HBD 2, PSA 73.63, QED 0.77
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)CCCOc3ccc(C(F)(F)F)cc3)c(Oc3ccc(N(C)C)cc3)cc2c1=O
InChIKey: MMUOYDHEXDOSCY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 598.58, ALogP 5.24, HBA 9, HBD 1, PSA 111.99, QED 0.18
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c(-c4onc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: MLMBBUWJYGIYMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3C=CC=CC3C(C)=N1)c(=O)n2C
InChIKey: KQPQOENOYPKDIN-LMDPOFIKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.57, ALogP 0.83, HBA 10, HBD 1, PSA 115.8, QED 0.66
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCN(c2ccccc2)c2ccccc2)c1)N(O)C(N)=O
InChIKey: RIVYUVHXRHYRDB-HXUWFJFHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.52, ALogP 3.76, HBA 4, HBD 3, PSA 98.9, QED 0.29
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: QNSXCVHZCXUIBB-ZWEIZTMOSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 796.97, ALogP 3.69, HBA 12, HBD 4, PSA 190.45, QED 0.12
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
InChIKey: LPYKYEANAOKPGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 316.32, ALogP 1.42, HBA 6, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: RFPIIRPLLLOLMH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 626.58, ALogP 1.16, HBA 10, HBD 3, PSA 198.26, QED 0.17
Compound (SMILES): CNc1nc(Nc2cnc3[nH]ccc3c2)ncc1C(F)(F)F
InChIKey: IQBTZHAGXJLQMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 308.27, ALogP 3.16, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): CN(Cc1c(-c2cc(Cl)cc(CO)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: OODSGFQICUQBDQ-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.01, ALogP 3.48, HBA 8, HBD 3, PSA 103.51, QED 0.35
Compound (SMILES): NC1CN(c2cncc(-c3ccc4[nH]nc(-c5nc6ccncc6[nH]5)c4c3)n2)C1
InChIKey: AHSUVLQKGIFZRL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.42, ALogP 2.11, HBA 7, HBD 3, PSA 125.29, QED 0.44
Compound (SMILES): COCCOc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: JMUCMNQDOGAFEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 483.48, ALogP 2.03, HBA 10, HBD 2, PSA 128.38, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C)cc2)CC1
InChIKey: IXCSASOVZNDYFT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 456.61, ALogP 2.79, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C.Cl
InChIKey: LUPTXVASMFPNNE-PPHPATTJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.98, ALogP 4.31, HBA 6, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCCCC2)cc1OC
InChIKey: KIQCSORRMFIOHM-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIKey: WKUREMZDVGCZIP-BTKVJIOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 385.51, ALogP 4.81, HBA 3, HBD 3, PSA 52.49, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2(C(F)(F)F)CC2)cc1
InChIKey: NAIVYQUEYSWGAU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 4104 nM (pChEMBL 5.389999866485596)
Descriptors: MW 624.67, ALogP 6.19, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: XIEZNUNKXXLJEK-CYYJNZCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 3534 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.48, ALogP 2.8, HBA 10, HBD 3, PSA 190.9, QED 0.4
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(F)cc1Br
InChIKey: RYLAYUANGKGQKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.29, ALogP 4.25, HBA 4, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: CSCXMWVHIGGVCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 377.53, ALogP 3.29, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIKey: IPRQWUPREWHYOE-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.29, ALogP 1.96, HBA 4, HBD 1, PSA 56.73, QED 0.85
Compound (SMILES): COC(=O)C(c1ccc(-c2ccccc2Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: FSCCKWITGQQVRH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.96, ALogP 5.1, HBA 5, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: WRJQTHFUFBMEDE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 668.75, ALogP 6.14, HBA 10, HBD 1, PSA 120.7, QED 0.17
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CCCC3)COc2ccccc21
InChIKey: VVYVPTZTJWRXQA-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.38, ALogP 1.44, HBA 4, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: TUBDVUGKZZYCEK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 664.78, ALogP 6.32, HBA 8, HBD 2, PSA 128.17, QED 0.18