lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccccc1
InChIKey: SMXILLZGFWFHSJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.5, ALogP 3.35, HBA 5, HBD 5, PSA 114.45, QED 0.29
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: GNINXDIROTULQT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.74, ALogP 7.89, HBA 5, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CCOc1cc(CN2CCC(COc3cccc4cccnc34)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: FUSKAZYRYKJDCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 514.64, ALogP 7.13, HBA 5, HBD 0, PSA 43.82, QED 0.23
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(O)cc1
InChIKey: PIPFTHHWTOCDSB-SDNWHVSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.62, ALogP 3.68, HBA 4, HBD 1, PSA 47.02, QED 0.63
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NPERTJUHSMWYIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.64, ALogP 4.57, HBA 8, HBD 3, PSA 132.12, QED 0.27
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1
InChIKey: BCLUMDBGGSYAHR-HAVNEIBRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 527.69, ALogP 6.61, HBA 5, HBD 1, PSA 59, QED 0.2
Compound (SMILES): O=C(NOCCN1CCOCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: PRBKNMKLCMZVAI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 568.63, ALogP 2.22, HBA 9, HBD 2, PSA 127.68, QED 0.15
Compound (SMILES): COc1ncccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: CPWLJDSTPRQENX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 338.42, ALogP 2.38, HBA 7, HBD 0, PSA 68.96, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3c[nH]cn3)nc21
InChIKey: UBQJXRMWOLLRLZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 264.24, ALogP 1.58, HBA 4, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): CCCCC(Oc1ncc(-c2ccc(CC)cc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SDBJCCRJJRQLME-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO-K1 GCGR Gs cells assessed as inhibition of glucagon-induced cAMP accumulation pre-incubated for 10 mins before glucagon and forskolin addition and further incubated for 30 mins by luminescence-based assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 461.56, ALogP 5.22, HBA 5, HBD 2, PSA 101.41, QED 0.38
Compound (SMILES): CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: ZFAKYVRUEAJXPI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 6 hrs by microscopic analysis
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.6, ALogP 5.41, HBA 3, HBD 2, PSA 34.3, QED 0.56
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIKey: SVPBWNODTIJLNU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.83, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4ccc(C(F)(F)F)cc4C3)cn2)c1
InChIKey: MBCNXHQXPLPFAW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.38, ALogP 3.68, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CCC(C)Oc1cc(NC(C)=O)nc(SCc2ccccc2)n1
InChIKey: PDXTUJVCYNFJCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 195.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 331.44, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: NJKHOMLVCYGZOT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.48, ALogP 6.93, HBA 4, HBD 0, PSA 40.85, QED 0.24
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(F)cc3)C3CC3)cn2)c1
InChIKey: SGSDGKOZKXKUJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 380.42, ALogP 3.45, HBA 5, HBD 1, PSA 71.25, QED 0.65
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIKey: IJFVSSZAOYLHEE-SSEXGKCCSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at recombinant full length human LRH1 expressed in HeLa cells after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.84, ALogP 7.49, HBA 8, HBD 0, PSA 111.19, QED 0.04
Compound (SMILES): c1ccc(-c2ccc3nc(-c4cccnc4)c(CN4CCOCC4)n3c2)cc1
InChIKey: KCQDUHQNGFHYBS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.46, ALogP 3.9, HBA 5, HBD 0, PSA 42.66, QED 0.55
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccn(C4CCOCC4)c23)CC1
InChIKey: QRXCSABDKNOWBU-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.48, ALogP 3.07, HBA 6, HBD 1, PSA 55.21, QED 0.92
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: QVYLWCAYZGFGNF-WBWCVGBTSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 960.09, ALogP -0.65, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]cc(OC)c3c2)c1F
InChIKey: OXQNNKPZXYDCQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.88, ALogP 3.77, HBA 5, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): COc1cc(C)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: WAPIESSEOAYVNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 339.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.47, QED 0.74
Compound (SMILES): O=C(Cc1cccc(O)c1)Nc1nc2ccc(O)cc2s1
InChIKey: AHMARRPGWVGTLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant GST-tagged Dyrk2 (unknown origin) expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 peptide as substrate in presence of [gamma-32P]-ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.34, ALogP 2.89, HBA 5, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: FOIPLWZZGBWJPX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 517.63, ALogP 3.73, HBA 7, HBD 1, PSA 103.05, QED 0.36
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: RSXDYWQAFGTESV-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 654.63, ALogP 6.65, HBA 4, HBD 1, PSA 94.99, QED 0.17
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(Br)c2)c1
InChIKey: UMHHZTUSDDYOHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 374.19, ALogP 3.31, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: MSESEOMSZAWXAD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.93, ALogP 4.2, HBA 4, HBD 0, PSA 40.85, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12
InChIKey: QBEIGPCAOHBNPR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 513.62, ALogP 4.34, HBA 7, HBD 1, PSA 102.82, QED 0.35
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)cc1
InChIKey: FHRGMALGBACXNK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.54, ALogP 4.7, HBA 3, HBD 1, PSA 18.51, QED 0.7
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)ccc12
InChIKey: FKJWICHUBOXZIB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.62, ALogP 4.81, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCCDXQSIABULHP-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 721.66, ALogP 2.32, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: WOTLIULKBGFPAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 388.83, ALogP 3.66, HBA 5, HBD 1, PSA 71.25, QED 0.7
Compound (SMILES): CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: JADLTHLIKQJHTH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.63, ALogP 5.88, HBA 7, HBD 4, PSA 135.44, QED 0.18
Compound (SMILES): CCOC(=O)Nc1oc2c(C#N)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: CISOAKGDPGZLKT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.82, ALogP 5.35, HBA 7, HBD 1, PSA 117.69, QED 0.56
Compound (SMILES): O=C1C[C@H](Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CN1c1ccccn1
InChIKey: JXQUUPVCXHTUAY-KZUDCZAMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 520.47, ALogP 4.16, HBA 8, HBD 2, PSA 108.82, QED 0.47
Compound (SMILES): CS(=O)(=O)CCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: JLLDMMPTYLMHSH-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2308 nM (pChEMBL 5.639999866485596)
Descriptors: MW 424.54, ALogP 1.46, HBA 6, HBD 1, PSA 96.68, QED 0.59
Compound (SMILES): COCCN1C=N/C(=C(/NCCN(C)C)c2cc3ccccc3[nH]2)C1=O
InChIKey: ONAJVJPZWSREGA-ISLYRVAYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 1.5, HBA 5, HBD 2, PSA 72.96, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2F)oc2ccc(O)cc12
InChIKey: INGCYRRUAHPTRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 379.18, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CCC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: UOHFKULDALVMNK-XSDIEEQYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 458.56, ALogP 2.35, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: WFQFEVBCBPDEQQ-KDURUIRLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.64, ALogP 4.05, HBA 7, HBD 2, PSA 105.62, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@@H](C(=O)O)[C@@H]3c3ccccc3)cccc2c1
InChIKey: BJJLYJAVBYSYDD-LAJGZZDBSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.53, ALogP 5.6, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4C5CC6CC(C5)CC4C6)n3)c(Cl)cn2)CC1
InChIKey: WKMSRFAYHIGWLA-WFQUVNLSSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 530.18, ALogP 6.3, HBA 7, HBD 3, PSA 71.1, QED 0.31
Compound (SMILES): COc1cc(F)ccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: AKKHAWGBHNXUOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 355.42, ALogP 3.13, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CCNC(C)=O)CC3
InChIKey: FZYGTMKRUYDJNO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CN(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: LYUDJMBZYYTGLI-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2213 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.4, ALogP 2.33, HBA 4, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: FAUJNJKIHJSYDO-YJNKXOJESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-galactopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: IQDJXHOSQZUSCB-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.51, ALogP 3.44, HBA 6, HBD 2, PSA 105.23, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3ccc(Cl)cc3)cc2O)c1
InChIKey: YYOBYQZCYKMCFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.72, ALogP 2.99, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): COCCS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: VXJHHGXUVFAVHF-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.48, ALogP 1.75, HBA 7, HBD 3, PSA 132.79, QED 0.4
Compound (SMILES): CCCCCCCCCC(O)CC(=O)O
InChIKey: MUCMKTPAZLSKTL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)c1sccc1-c1cccc(C(F)(F)F)c1
InChIKey: HEPPZYJPFBGTKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.37, ALogP 5.67, HBA 3, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CC(C)c1cccc2oc3nc(N)c(C(=O)O)cc3c(=O)c12
InChIKey: BSWKCFYUOMUIPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)Nc1cnc2c(c1)OC(C)(C)C(=O)N2
InChIKey: NCPDSJBBBDMDGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.38, ALogP 1.73, HBA 5, HBD 2, PSA 97.39, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1F)CC2
InChIKey: WPGPLUPQUIINMO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.46, ALogP 4.77, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCSC)c(C)c2)n1CC
InChIKey: VVNHJQNOXRZEDR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.73, ALogP 5.69, HBA 5, HBD 1, PSA 46.5, QED 0.36
Compound (SMILES): COCOc1ccccc1/C=C/C(=O)c1cc(F)ccc1O
InChIKey: DNJVKCIIXURDAT-SOFGYWHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.3, ALogP 3.41, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: JYVOQNUIMSMKKR-WJANKZRCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 4129.59
Compound (SMILES): Cc1cc(O)ccc1-c1c[se]cc1-c1ccc(OCCN2CCCCC2)cc1C
InChIKey: LJMDSYYUCSQAES-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.47
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: FKOFCAHTEAXSJK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 5.42, HBA 4, HBD 4, PSA 90.04, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2cccnn2)cc1
InChIKey: CXDVQTGNRGHUGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): NNC(=O)CSc1nnc(-c2ccncc2)n1/N=C/c1ccccc1Cl
InChIKey: KAADZQQDIOIRNO-AWQFTUOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 387.86, ALogP 1.96, HBA 8, HBD 2, PSA 111.08, QED 0.22
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3cnccn3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: IFAGXKBKYBOZOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.5, ALogP 3.18, HBA 7, HBD 0, PSA 71.7, QED 0.44
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=S)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: CCPJHWPUGFTSMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 571.75, ALogP 5.73, HBA 7, HBD 1, PSA 97.02, QED 0.24
Compound (SMILES): CCCCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F
InChIKey: ZCKWTISCZDDWMJ-PTNGSMBKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 2.98, HBA 5, HBD 0, PSA 70.4, QED 0.36
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIKey: VGNMNCNZHVXSEG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.43, ALogP 3.98, HBA 8, HBD 3, PSA 119.64, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(COc4cccnc4)c3)cc2)CC1
InChIKey: IJLHEUSFBQKSGO-SNAWJCMRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 447.97, ALogP 5.15, HBA 4, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): O=C(CCCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: HAEUVCGDLGYYJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.63, ALogP 4.31, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HXSIBGAEKPTGEO-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 550.66, ALogP -0.57, HBA 6, HBD 6, PSA 198.03, QED 0.15
Compound (SMILES): Nc1nc2oc3ccc(CCC4CCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: DVXUQQMHYLCDHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.36, ALogP 3.35, HBA 5, HBD 2, PSA 106.42, QED 0.71
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1
InChIKey: TYBKWKZNEXDKMF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 96320 nM (pChEMBL 4.019999980926514)
Descriptors: MW 427.51, ALogP 2.37, HBA 8, HBD 1, PSA 100.15, QED 0.59
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: BRBHZPAMFGMZNZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 4.28, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3cccnc3)o2)c2ccccc21
InChIKey: USFCTVBCGHNOJC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of recombinant human His-tagged IMPDH1 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): O=C(O)c1ccc(N(Cc2cccc(Oc3ccccc3)c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NDEAJUXBRUERMZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 499.57, ALogP 7.69, HBA 3, HBD 1, PSA 66.84, QED 0.24
Compound (SMILES): Fc1[nH]nnc1-c1ccnc(-c2cn(Cc3cccc(Cl)c3Cl)cn2)c1
InChIKey: BMWOUCCUJBHODC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 389.22, ALogP 4.22, HBA 5, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)oc2ccc3ccccc3c12
InChIKey: AFKDCVXWQZYDNV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.2, ALogP 5.38, HBA 2, HBD 0, PSA 30.21, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1
InChIKey: VPWXOHMDHYRSJY-GTHHSAJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 744.85, ALogP 3.27, HBA 14, HBD 2, PSA 183.1, QED 0.18
Compound (SMILES): Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: IFWUBRBMMNTBRZ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.63, ALogP 1.9, HBA 10, HBD 1, PSA 120.88, QED 0.4
Compound (SMILES): COc1ccc(-n2c(C(=O)c3sc(Nc4ccccc4)nc3-c3ccccc3)cnc2N)cc1
InChIKey: AYYNVPQMGBMBJL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human A3 receptor expressed in CHO cell membranes
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 467.55, ALogP 5.56, HBA 8, HBD 2, PSA 95.06, QED 0.3
Compound (SMILES): O=c1cc(Cc2ccc(-c3cccc(Cl)c3)cc2)[nH]c(=O)n1O
InChIKey: KSRAKDYPWYXSEX-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.75, ALogP 2.69, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): C[C@H](Nc1cc(N[C@@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-RYUDHWBXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): COc1ccccc1Sc1cc(=O)n(O)c(=O)[nH]1
InChIKey: NBFUXSVQNBMHKN-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.28, ALogP 0.93, HBA 6, HBD 2, PSA 84.32, QED 0.64
Compound (SMILES): COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: VJSWMSJYZXFBIL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1158.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GSHOABPTVMCONF-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 637.18, ALogP 2.75, HBA 5, HBD 5, PSA 166.49, QED 0.18
Compound (SMILES): N#CN[C@H]1C[C@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: OSNRNYVOCOFEIX-KBPBESRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 291.31, ALogP 2.17, HBA 5, HBD 3, PSA 97.62, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Br)c1O
InChIKey: XOURHBJTELLWSJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)cc2)oc2ccccc12
InChIKey: VSDPSJRYWAXOOR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 804.9, ALogP 8.02, HBA 12, HBD 0, PSA 131.29, QED 0.07
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)c1ccccc1
InChIKey: GUHGGLPTVJEQIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 322.37, ALogP 2.78, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: SVFNWZDDMDSRGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]ZM241385 from recombinant mouse adenosine receptor A2A expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1020.03
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccccc1
InChIKey: UWVVDOZZEDFIEH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 225.25, ALogP 3.15, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): COc1cccc([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIKey: GTVRJNNFXVMASB-BHWOMJMDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-FRET competitive binding assay
Measurement: IC50 = 78450 nM (pChEMBL 4.110000133514404)
Descriptors: MW 373.43, ALogP 2.7, HBA 6, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(F)(F)F)cc1
InChIKey: QVMZIUFZNIYZPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.3, ALogP 3.87, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)oc2c1cc(O)c1ccccc12
InChIKey: ZWRAVFSJTCAQMI-UHFFFAOYSA-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 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.8, ALogP 5.79, HBA 4, HBD 1, PSA 59.67, QED 0.47
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CO)(C(=O)O)CCC[C@]21C
InChIKey: FVDSSJMKPZXKEQ-MISYRCLQSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 316.44, ALogP 3.88, HBA 2, HBD 2, PSA 57.53, QED 0.89