lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): BrCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MGIUTTSLVXRBDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 417.44, ALogP 7.04, HBA 2, HBD 1, PSA 24.92, QED 0.31
Compound (SMILES): COc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: TYNFNPLIMGKVAL-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.41, ALogP 2.11, HBA 5, HBD 4, PSA 94.58, QED 0.52
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(O)cc3CC[C@@H]12
InChIKey: YIWVPLFQLSSHNE-LZQZEXGQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 332.4, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): C[Si](C)(C)c1onc(-c2ccccc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UQOOVYWORJNUMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 371.53
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4sc(F)cc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: OCGPKQAAPALCBH-HLYHAVAHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.58, ALogP 3.75, HBA 5, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1N
InChIKey: DRDLSFFXQYTBCZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.36, ALogP 4.66, HBA 4, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1
InChIKey: BCLUMDBGGSYAHR-UZJKPBDZSA-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 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 527.69, ALogP 6.61, HBA 5, HBD 1, PSA 59, QED 0.2
Compound (SMILES): CC(=O)c1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1
InChIKey: QZSZUACUVFYDSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.47, ALogP 5.35, HBA 4, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): CCCNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQWQOUZOGFTLKT-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.99, ALogP -2.39, HBA 10, HBD 12, PSA 311.85, QED 0.03
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCc4ccccc43)cn2)c1
InChIKey: JAGKRJVLUACVQE-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 410.4, ALogP 4.48, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIKey: XWJSKDLFYUFZLF-FYIGHOIKSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.36, ALogP 0.95, HBA 7, HBD 6, PSA 133.49, QED 0.34
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(S[C@@H](C)c2ccccc2)n1
InChIKey: LBBZLRSTZZXWIO-LBPRGKRZSA-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 = 440.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)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@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: CQZGHJAKTKJIRM-MHODCUKISA-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 intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3751.17
Compound (SMILES): Cc1ncc(CO)c2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: PMNZQLJZGQQVBN-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 321.74, ALogP 3.75, HBA 5, HBD 3, PSA 84.31, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIKey: WHGMLVAKKTTWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 2262.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.43, ALogP 3.48, HBA 5, HBD 4, PSA 130.75, QED 0.49
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccccc1N1CCCCC1
InChIKey: VJXMXPUXOBYPBC-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 308.39, ALogP 4.14, HBA 5, HBD 2, PSA 67.32, QED 0.76
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: DJOUCAYRJAIUCQ-UHFFFAOYSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.61, ALogP 4.53, HBA 4, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): C#CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: CCQHYZNLSUTPDF-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.49, ALogP 0.41, HBA 8, HBD 1, PSA 107.99, QED 0.57
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnc(C)o3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: HCMKEAULWISLHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.5, ALogP 5.93, HBA 7, HBD 2, PSA 79.11, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: ZNBONFXPKUMDEZ-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 429.91, ALogP 4.42, HBA 6, HBD 0, PSA 66.45, QED 0.48
Compound (SMILES): COc1cc(-c2nc3sc(-c4ccc(Cl)cc4)cn3n2)cc(OC)c1OC
InChIKey: OKSDPIMWCGVMGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP-MgCl2 addition and measured after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.88, ALogP 4.8, HBA 7, HBD 0, PSA 57.88, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OCCCN4CCOCC4)c3)ncc2Cl)c1
InChIKey: XSQIKUZKABFNES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 539.04, ALogP 4.85, HBA 9, HBD 3, PSA 109.87, QED 0.22
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21
InChIKey: LOGPEEQHMPUJGI-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 = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.46, ALogP 3.49, HBA 5, HBD 1, PSA 75.68, QED 0.48
Compound (SMILES): O=C1C(=O)N(CCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: GTYRKBYNCPSQQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 348.36, ALogP 2.23, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): COc1ccccc1-n1nc(C2C[C@H](C)O[C@@H](C)C2)cc1-c1ccc(Cl)cc1
InChIKey: ZSYIDVKYMLIJDL-HOTGVXAUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.92, ALogP 5.87, HBA 4, HBD 0, PSA 36.28, QED 0.55
Compound (SMILES): O=C(O)c1cc(Oc2cccc(Br)c2)ccc1NS(=O)(=O)c1ccccc1
InChIKey: LIQLYUFKWHCQLP-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.29, ALogP 4.74, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)o1
InChIKey: VKKJMPZSQBNIOL-VQIMIIECSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.42, ALogP 3.62, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): COC1CN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1
InChIKey: VPYTYXYRVSIIIX-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.47, ALogP 2.48, HBA 5, HBD 1, PSA 71.77, QED 0.68
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCNCC5)cc4)c3)ccc12
InChIKey: KEUZOPJCZDHQGK-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.57, ALogP 5.11, HBA 5, HBD 3, PSA 92.35, QED 0.36
Compound (SMILES): CC(C)(O)CNc1nc(Nc2cc(F)cc(C(F)(F)F)c2)nc(-c2cccc(C(C)(F)F)n2)n1
InChIKey: ALWYCXBAKHGWLZ-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 486.42, ALogP 5.13, HBA 7, HBD 3, PSA 95.85, QED 0.4
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCNCC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BTHRAPVJUCSEGQ-JBACZVJFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 463.63, ALogP 3.98, HBA 8, HBD 3, PSA 91.13, QED 0.49
Compound (SMILES): CCn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: HGQGBGOXODGAQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 5.08, HBA 5, HBD 1, PSA 91.02, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(O)c3oc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: JBUJAUQSUDLAEC-NYYWCZLTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 42190 nM (pChEMBL 4.380000114440918)
Descriptors: MW 417.42, ALogP 4.88, HBA 6, HBD 4, PSA 112.16, QED 0.27
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: BJUUMSAHTGGBTK-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 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.32, ALogP 3.77, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): O=S(=O)(CC1CCCCO1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ZNAUQWQKLLOHBM-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 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.6, ALogP 4.15, HBA 6, HBD 1, PSA 84.91, QED 0.39
Compound (SMILES): COCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: CIEPETJTTHBTLP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 511.5, ALogP 4.36, HBA 7, HBD 1, PSA 95.5, QED 0.4
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: YJJYLUFUPHGYER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.51, ALogP 5.49, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): OC(Cn1cncn1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: AKKHEAULOASSHP-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 361.23, ALogP 3.75, HBA 5, HBD 1, PSA 55.87, QED 0.6
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C(\C)[C@@H]1OC(C)=O
InChIKey: CPNCOOXUAXNMJZ-PSZMPCNXSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 642.74, ALogP 4.5, HBA 11, HBD 1, PSA 151.73, QED 0.27
Compound (SMILES): COc1cc2nc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(OC)c2cc1OC
InChIKey: BILZMGRMIJNPTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 463.58, ALogP 4.29, HBA 6, HBD 1, PSA 72.92, QED 0.51
Compound (SMILES): CS(=O)(=O)NCC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: RJIOIBXARUNADN-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.38, ALogP 1.98, HBA 4, HBD 2, PSA 71.33, QED 0.74
Compound (SMILES): CC(C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: JBQHVGSHZLWWDC-AWEZNQCLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 in human KB/VCR cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 25 uM after 72 hrs by Western blot analysis (Rvb = 4.21 +/- 0.33 uM)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 316.35, ALogP 3.07, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N(Cc1cccs1)Cc1cccs1
InChIKey: PLXWIZDITHDIII-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.4, ALogP 4.96, HBA 4, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)ccc4C4CC4)CC3)OC2=O)cc1
InChIKey: UNCDRASKFWAOIZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 474.48, ALogP 5.27, HBA 4, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)c(=O)n2C
InChIKey: CVGWXVYZUBNCDY-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 494.96, ALogP 1.54, HBA 9, HBD 1, PSA 111.87, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2OC)oc2c1cc(O)c1ccccc12
InChIKey: CMMNCDJCXYHTSZ-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.38, ALogP 5.14, HBA 5, HBD 1, PSA 68.9, QED 0.51
Compound (SMILES): C#CCSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIKey: SJRPUWRGVOMVIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 322.39, ALogP 3.12, HBA 5, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cnc1-c1ccc(-c2nnn[nH]2)cc1F
InChIKey: VDTXKLCYUXDALV-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 321.32, ALogP 2.56, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): N#Cc1cn(C(=O)C2CCCC2)c2ncccc12
InChIKey: UMXBIOLQIXHPTK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 0, PSA 58.68, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: XWXVURVBKZYJJT-YGJRDZFESA-N
Target: Adapter molecule crk (SINGLE PROTEIN), Homo sapiens
UniProt: P46108
Assay: Binding affinity to recombinant human CRK-2 nSH3 domain (1 to 304 residues) expressed in Escherichia coli by tryptophan fluorescence quenching assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1697.92
Compound (SMILES): COC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: NWUIGAXZZUDGQM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.29, ALogP 0.43, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): COc1ccc(N2C(C(=O)c3ccccc3)=C(O)C(=O)C2c2ccc(F)cc2)c(OC)c1
InChIKey: IDUOPKZWCQRADN-UHFFFAOYSA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.44, ALogP 4.63, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3cc([N+](=O)[O-])ccc23)n[nH]1
InChIKey: PPLFGFPGFPCCMD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.35, ALogP 3.98, HBA 6, HBD 2, PSA 109.63, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URWOBBQHDANXEU-FPLHTOMSSA-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 intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3379.72
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: NSFWLIYQFQEQDW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.63, ALogP 5.62, HBA 7, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): O=C(CCN1CCC(c2nc3ccccc3s2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: CXRFXYSOZUOQKW-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 = 861.2 nM (pChEMBL 6.070000171661377)
Descriptors: MW 459.62, ALogP 4.97, HBA 5, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4C)c3)ccc12
InChIKey: CIBPYHWVDIJQCQ-OYRHEFFESA-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.64, ALogP 5.13, HBA 6, HBD 3, PSA 95.59, QED 0.32
Compound (SMILES): CN(C(=O)c1ccc(C(N)=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: LMTSOMUCABFOSB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.55, ALogP 2.87, HBA 7, HBD 1, PSA 110.24, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZESKLTGPCIXLID-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCCc1ccccc1
InChIKey: QXSFSBLINUJRLV-MPZLWCBZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 763.89, ALogP 4.28, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(Cl)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: PEWOEYLZCAFNKV-MRXNPFEDSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 659.07, ALogP 7.02, HBA 4, HBD 1, PSA 94.99, QED 0.15
Compound (SMILES): Fc1cc(N2CCN(CCc3coc4ccccc34)CC2)c2ncccc2c1
InChIKey: QPHHLNWGSNUFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 375.45, ALogP 4.48, HBA 4, HBD 0, PSA 32.51, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@]2(O)[C@]34C1
InChIKey: APTCUMFGOJPFRU-XUXGFYSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 279.38, ALogP 1.99, HBA 3, HBD 1, PSA 60.36, QED 0.54
Compound (SMILES): CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: JQLPLUXDKZNBEB-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 0, PSA 64.84, QED 0.59
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3cccc(Cl)c3F)ccc2NC1=O
InChIKey: SWFAFEKVKNGPCO-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 384.82, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1O[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C
InChIKey: JSEMZWQCXWGYNX-BBATYDOGSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.86, ALogP 2.92, HBA 6, HBD 0, PSA 74.3, QED 0.75
Compound (SMILES): COC(=O)[C@H](C(C)C)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: ADEMHSKRIMQOSA-SFHVURJKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.44, ALogP 3.42, HBA 7, HBD 1, PSA 95.44, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)OC(=O)NC2CC2)no1
InChIKey: CWTNTKYDSJOZQA-GCBQAYLCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 554.58, ALogP 1.65, HBA 8, HBD 4, PSA 175.45, QED 0.32
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: CGXQXGFKDSOTFZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.89, ALogP 3.4, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: YYJYHOFZAJSUNQ-ZBJSNUHESA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.42, ALogP 3.44, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc(Cl)cc(C=O)c1O
InChIKey: FRMACKVBTLFBJA-NTUHNPAUSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.81, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCc2ccccc21
InChIKey: IMPRKUKNKCCMEA-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 = 4474 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.56, ALogP 4.1, HBA 4, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: HKVHMYKAICYJDN-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 5.46, HBA 4, HBD 0, PSA 29.77, QED 0.44
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1ccncc1
InChIKey: CMBTWGZXNUIQLX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 418.25, ALogP 5.97, HBA 5, HBD 0, PSA 64.95, QED 0.36
Compound (SMILES): CCOCCOc1ccc(N2CCN(CCC(=O)Nc3cc(-c4ccco4)c4oc(-c5ccco5)nc4c3)CC2)cc1
InChIKey: AVSXERUVYKEECX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.65, ALogP 5.91, HBA 9, HBD 1, PSA 106.35, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC1CCCCC1)C(C)C)C(C)C
InChIKey: XVMFFGXCRBUBDN-RKFFNLMFSA-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 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 466.62, ALogP 2.98, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C4CC4)n3)n2)C1
InChIKey: KKFMWMMEDKZDHR-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 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.46, ALogP 5.01, HBA 6, HBD 2, PSA 75.62, QED 0.62
Compound (SMILES): Cc1ccc(OCCOCCN[C@H](C)CO)c(C)c1
InChIKey: VOSUFQCXVHSPTC-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 4796 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.37, ALogP 1.67, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3cc(O)ccc23)cc1
InChIKey: WZLNQPMUFKHYPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 2.92, HBA 6, HBD 1, PSA 63.93, QED 0.67
Compound (SMILES): O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)C1CCCCC1
InChIKey: GZZSSYVKMPAQRS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.44, ALogP 3.69, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCCCC3)c2cc1OC
InChIKey: VLWPAEQSRALFDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.85
Compound (SMILES): Cn1c(=O)n(Cc2ccoc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ODPOFQOAFSTLRU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.43, ALogP 1.17, HBA 7, HBD 1, PSA 103.31, QED 0.71
Compound (SMILES): Clc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: NTYPTMOHHKHCRO-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 257.76, ALogP 3.99, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): c1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)c(CN2CCOCC2)c1
InChIKey: JFSPQCBHIXWKED-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.76, ALogP 5.34, HBA 6, HBD 1, PSA 40.21, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: BCLKGXWEVQRUHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.88, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): Cn1c(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)cc2ccccc21
InChIKey: LELUQJXOLYUADR-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 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 489.45, ALogP 5.79, HBA 7, HBD 2, PSA 80.55, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GMZBOAUAOYVNQD-IRFJEKEFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 4078.57
Compound (SMILES): N#Cc1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: FSRASBZAZXIVFM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.47, ALogP 5.24, HBA 5, HBD 0, PSA 87.24, QED 0.43
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: XIPQAWQDZQGDAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.72, ALogP 5.54, HBA 10, HBD 1, PSA 144.47, QED 0.34
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2C12CC(C(F)(F)F)(C1)C2
InChIKey: FVEQKDSXCIKYQN-GXIINXKJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 528.63, ALogP 4.53, HBA 8, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: XXBDRSMEACZWBG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.5, ALogP 2.88, HBA 7, HBD 4, PSA 103.58, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(COc2ccccc2)cc1
InChIKey: QVDMHYKUIHLLBO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.33, ALogP 5.86, HBA 3, HBD 0, PSA 52.37, QED 0.42
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2cccc(F)c21
InChIKey: ZUEQOTHTHVBBNI-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.68, QED 0.5
Compound (SMILES): CN1C(=O)/C(=C/c2ccncc2)C(=O)NC1=S
InChIKey: FDLONFROCMKCSX-SOFGYWHQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using human histone as substrate measured after 60 mins in presence of [3H]-acetyl-CoA by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.28, ALogP 0.34, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3cccc(F)c3)c2)cc1
InChIKey: KVPVIBZDGMLENP-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.36, ALogP 4.51, HBA 2, HBD 1, PSA 46.53, QED 0.71