lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3cccc(-c4ccccc4)c3)nn12
InChIKey: MSYBPZGNFMYKLA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.36, ALogP 4.5, HBA 5, HBD 0, PSA 47.26, QED 0.52
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C(=O)N(C)C)cc3O2)cc1
InChIKey: NJWAAAVSAMHVIU-PXNSSMCTSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.47, ALogP 3.19, HBA 5, HBD 1, PSA 85.3, QED 0.69
Compound (SMILES): Nc1cc(NC(=O)CN2CCCCC2)cc2nc(-c3ccco3)oc12
InChIKey: DFHJRVMQONSFPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as inhibition of CGS241680-induced [35S]GTPgammaS binding preincubated for 10 mins followed by CGS241680 addition by TopCount scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.38, ALogP 3.09, HBA 6, HBD 2, PSA 97.53, QED 0.71
Compound (SMILES): COc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1
InChIKey: KVWGSPUFQXBBEU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.43, ALogP 3.62, HBA 7, HBD 0, PSA 82.29, QED 0.69
Compound (SMILES): CN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1
InChIKey: GVEXLXJHWONLNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 42923 nM (pChEMBL 4.369999885559082)
Descriptors: MW 345.45, ALogP 1.06, HBA 7, HBD 1, PSA 79.18, QED 0.89
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)[C@H]1CCCC[C@@H]1c1ccccc1
InChIKey: DBLSRKYBZXAOBD-AABGKKOBSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.44, ALogP 3.81, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)c(OCCN2CCCCC2)c1
InChIKey: AETJKGSARAIFKB-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 478.73, ALogP 5.57, HBA 5, HBD 1, PSA 30.98, QED 0.4
Compound (SMILES): CCCCCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: BMLVLHPNDYFTHA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 560.79, ALogP 5.82, HBA 8, HBD 1, PSA 65.99, QED 0.28
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@@H](c2ccc(C(F)(F)F)c3nccnc23)C1
InChIKey: PMMSLQKCMMBDQW-DCAQKATOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 3.88, HBA 3, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1
InChIKey: PAMPHNBKOPBUKU-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 450.5, ALogP 4.01, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(N2C(=O)CC(c3ccc(C(=O)NCc4cccc(Cl)c4)cc3)Sc3ccccc32)c1
InChIKey: BKYZIUBTGVPVNB-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 577.13, ALogP 6.58, HBA 5, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): C#Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: JHTVAONQTGIKOP-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 303.32, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(Br)ccc1Nc1c(N)sc2ccccc12
InChIKey: PMIBPMWTPUEXSA-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 333.25, ALogP 5.3, HBA 3, HBD 2, PSA 38.05, QED 0.67
Compound (SMILES): CC1(C)CC(c2cc(-c3ccc(Cl)cc3)n(-c3ccccn3)n2)CC(C)(C)O1
InChIKey: OTJRAMSCZBZACF-UHFFFAOYSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.93, ALogP 6.04, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): CCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: LQXNEEICCKXMOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.52, ALogP 2.4, HBA 6, HBD 2, PSA 70.9, QED 0.77
Compound (SMILES): CC(=O)n1nc(C)c(-c2cccc(Cl)c2)c1N
InChIKey: YPXQKEQSEMZXEP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.7, ALogP 2.75, HBA 4, HBD 1, PSA 60.91, QED 0.85
Compound (SMILES): c1ccc(CNC2CCc3cccnc3CC2)cc1
InChIKey: RJBCUDCEKIJILT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CC1(C)CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: VKKQWUPCKPYGDY-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): COc1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: ZIIKXCLIFGKNRN-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 384.8, ALogP 5.02, HBA 6, HBD 2, PSA 86.2, QED 0.51
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)ccc2c1
InChIKey: GZKDLJLTNJCZQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.38, ALogP 4.96, HBA 6, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): CNc1ncc(C(=O)OCc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: OJWAGAHNGMBHHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.34, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=S)CC#N)CC12CC2
InChIKey: HPAFFYYHJGRTJG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.43, ALogP 2.1, HBA 5, HBD 1, PSA 71.84, QED 0.87
Compound (SMILES): CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)ccc(F)c2F)n1
InChIKey: UDEFPGKKYLPTNZ-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 423.42, ALogP 3.71, HBA 5, HBD 1, PSA 99.08, QED 0.65
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cccc(O)c1
InChIKey: QKADCQYFJRGKHJ-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 = 2485.1 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.59, ALogP 3.28, HBA 4, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cc(F)cc(F)c4)cnc4[nH]ccc34)cc2)CC1
InChIKey: KBGVUVVNCOYRNB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.46, ALogP 4.93, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1c1ccccc1C
InChIKey: LXNIUEMUEWFLDR-WJACMBERSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.47, ALogP 4.58, HBA 4, HBD 1, PSA 69.97, QED 0.77
Compound (SMILES): O=c1ccc2c([C@@H](CO)NCCc3ccc(O)cc3)ccc(O)c2[nH]1
InChIKey: NDRIGQZTNSODTO-MRXNPFEDSA-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 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: VKCNKNSPDTWZPX-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.44, ALogP 4.78, HBA 6, HBD 1, PSA 89.93, QED 0.39
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc1-2
InChIKey: YEMGOFCJLZMASF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.54, ALogP 2.54, HBA 8, HBD 2, PSA 95.93, QED 0.48
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3oc(=O)[nH]c3c2)CC1
InChIKey: LACZPYWKOIONPO-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human PDI expressed in Escherichia coli assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 3.74, HBA 6, HBD 1, PSA 84.77, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(NCC5(O)CCOCC5)cc4)c3)ccc12
InChIKey: FDUATDBSUXVOBL-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 526.59, ALogP 4.59, HBA 7, HBD 4, PSA 121.81, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)c(Cl)c3)ncc2Cl)c1
InChIKey: ABBSDUKZIMPCRZ-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 543.46, ALogP 5.5, HBA 8, HBD 3, PSA 100.64, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c(F)c3)cc1)CC2
InChIKey: MOSLJEMPRGVEKD-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.46, ALogP 4.77, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1
InChIKey: XGKFHCRIFYNLKR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.4, ALogP 3.21, HBA 6, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): O=C(NCCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: OZAWXAOXPMUIGP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.92, HBA 5, HBD 2, PSA 82.78, QED 0.57
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)coc2c(O)c(O)ccc12
InChIKey: FEGBEJXAMVWAFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 322.24, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.67
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)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](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)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(=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: DRRUMSQLSCDYHK-CHNPFWCNSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3621.03
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)F)n2)ccn1
InChIKey: VWSFKHLXKXHRDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 379.37, ALogP 4.58, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccc5)CC4)c3)cc12
InChIKey: OIHCRNDJNFZKNQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.59, ALogP 7.05, HBA 5, HBD 3, PSA 96.26, QED 0.17
Compound (SMILES): O=c1cc(C(F)(F)F)nc2sc(-c3ccccc3)nn12
InChIKey: JEFBPGKRZNKFTP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.26, ALogP 2.84, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1
InChIKey: LGGQOCQHXVDKFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.41, ALogP 3.47, HBA 5, HBD 3, PSA 85.4, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: AUSLPRGWEOAGME-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.63, ALogP 4.51, HBA 5, HBD 1, PSA 100.62, QED 0.37
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2ccc3ccccc3c12
InChIKey: ADYCLMPYTSLHRU-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 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): Brc1ccc(COc2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIKey: QOIFTGDEYMICMA-PKTZIBPZSA-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 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.34, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): O=C(O)c1csc(CCc2ccccc2)c1
InChIKey: BDIAHNXQRMVRJP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 232.3, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)N4CCCC4)cn23)CC1
InChIKey: XILILORCINPJLW-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 502.04, ALogP 3.1, HBA 6, HBD 0, PSA 78.23, QED 0.54
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cc(Cl)ccc1O
InChIKey: XPSQIEOSXGTPTM-UHFFFAOYSA-N
Target: Tubulin beta-5 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07437
Assay: Inhibition of tubulin beta polymerization in human MCF7 cells after 48 hrs by ELISA
Measurement: IC50 = 29310 nM (pChEMBL 4.53000020980835)
Descriptors: MW 451.33, ALogP 4.43, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: OKTCNWFIDQXTMR-HJWYETAXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 670.65, ALogP 5.44, HBA 6, HBD 3, PSA 135.45, QED 0.15
Compound (SMILES): O=c1[nH]c(=O)n(/C(=N/O)c2ccccc2)cc1I
InChIKey: DXDUHWFGCPJYFP-NTEUORMPSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.11, ALogP 0.83, HBA 5, HBD 2, PSA 87.45, QED 0.26
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3cc4ccccc4s3)cc2)cc1
InChIKey: HMJUMJLPWSHLCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 571.68, ALogP 4.31, HBA 8, HBD 2, PSA 118.85, QED 0.28
Compound (SMILES): CCC[C@@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1)C(F)(F)F
InChIKey: REBYLZSNXNCLMK-JQYIIUTOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 544.67, ALogP 5.46, HBA 7, HBD 2, PSA 69.45, QED 0.39
Compound (SMILES): CC(C)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: MNWAUMZTPYXVGO-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 440.38, ALogP 4.42, HBA 8, HBD 2, PSA 101.4, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
InChIKey: GFYVINPXBSVXAR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 603.45, ALogP 6.63, HBA 5, HBD 4, PSA 116.34, QED 0.15
Compound (SMILES): O=c1cc(/C=C/c2ccccc2O)occ1O
InChIKey: JNUYGHPFKWXRDP-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 230.22, ALogP 2.22, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
InChIKey: PRJNNPMIUGYOST-MEMLXQNLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A after 30 mins in presence of [gamma-33P] by scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.6, ALogP 4.6, HBA 8, HBD 3, PSA 106.05, QED 0.37
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(OC)c3)cc2)n(CCCC)c1=O
InChIKey: TXGKLRCXBKGTOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 616.76, ALogP 4.12, HBA 10, HBD 1, PSA 112.62, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C(Cc3ccccc3)=N/O)c2)cc1
InChIKey: VIPLYRIITXFQEJ-LSDHQDQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 4.49, HBA 4, HBD 2, PSA 62.05, QED 0.41
Compound (SMILES): Clc1ccc(-c2nc3cnc(C4CC4)cn3c2CN2CCOCC2)cc1
InChIKey: ACBPNASACKZFEB-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 368.87, ALogP 3.76, HBA 5, HBD 0, PSA 42.66, QED 0.7
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1
InChIKey: GKJDOZCYKMQNHL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.69, ALogP 5.16, HBA 5, HBD 2, PSA 64.26, QED 0.42
Compound (SMILES): CN1CCCC1CCOC(c1cc2nccc(C(=O)O)c2s1)c1ccccc1Cl
InChIKey: CKHGFLIUOABPPV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Irreversible inhibition of recombinant KDM5B ARID/PhD1 domain deletion mutant (1 to 755 residues) (unknown origin) expressed in Escherichia coli using H3 (1 to 21 residues) K4me3 as substrate preincubated for 10 mins followed by substrate/alphaKG/(NH4)2Fe(SO4)2 addition measured after 1 hr by alphaLISA assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 430.96, ALogP 5.24, HBA 5, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): CCCNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: VXVVYBFJBHSBRI-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.51, ALogP 3.93, HBA 2, HBD 2, PSA 33.29, QED 0.81
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)o1
InChIKey: VKKJMPZSQBNIOL-APWZRJJASA-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 363.42, ALogP 3.62, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIKey: PUYHDJNAEYRJIC-WPWMEQJKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 5795.9 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.55, ALogP 2.56, HBA 6, HBD 2, PSA 108.1, QED 0.42
Compound (SMILES): CCCN(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: HFSMQOQJALMELO-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 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.46, ALogP 3.11, HBA 4, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(F)cc32)cc1
InChIKey: UNKUCJZTLRGTLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 235.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 362.34, ALogP 0.56, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4c5cccnc5CC[C@@]43C)[C@@H]1CC(=O)OC2
InChIKey: UEHBUSKQRPPUJK-LIMDRZENSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) using 9,10-phenanthrenequinone as substrate in presence of NADPH by spectrophotometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.48, ALogP 4.51, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccc(C(=O)O)cc5)cc4)ccc3O2)CC1
InChIKey: PXVGKJBXEMBIPB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 591.73, ALogP 6.26, HBA 6, HBD 1, PSA 110.21, QED 0.36
Compound (SMILES): CCCCCCCSCC(=O)N[C@H]1CCOC1=O
InChIKey: MIKPZQJWUCHMLM-NSHDSACASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR transfected with lasB-GFP by luminescence method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 273.4, ALogP 2.12, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)OCCN(C)C)cc3c2=O)cc1
InChIKey: FIOCFZWNVLEJQA-YRNVUSSQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 3.47, HBA 6, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): CCCCC(Oc1ncc(-c2ccc(C(C)(C)C)cc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IPNCSJBZJMWYER-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 489.62, ALogP 5.96, HBA 5, HBD 2, PSA 101.41, QED 0.34
Compound (SMILES): CC(C)N(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O
InChIKey: JJJBHHARZVAZMM-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.46, ALogP 3.1, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: GSZUIMXFAPRHHE-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.4, ALogP 2.58, HBA 7, HBD 0, PSA 72.87, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC(n1c(C)nc3ccc(-c4cc(N)nc(N)c4)nc31)C2
InChIKey: UDGAFXWTODQSMC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full-length N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in baculovirus expression system using MBP as substrate after 40 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.46, ALogP 3.31, HBA 7, HBD 2, PSA 104.87, QED 0.56
Compound (SMILES): Cc1ccc(COc2nc(N)nc3[nH]nnc23)cc1
InChIKey: KEKRUUJBTDZUNE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 256.27, ALogP 1.22, HBA 6, HBD 2, PSA 102.6, QED 0.73
Compound (SMILES): CCc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: KJZNGRDEBPIKOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.31, ALogP 1.49, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): CNc1ncc(C(=O)NC(C)(C)Cc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: TXBGQFGPPFSMAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 390.45, ALogP 3.18, HBA 7, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: RMTFRGFLVHAYCI-BHWOMJMDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cc2)n1
InChIKey: DHPPBCAZAYICNH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 337.45, ALogP 4.62, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1cnc(CN2C[C@@H](C)[C@](F)(c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIKey: BRUXZBKGJKMLSG-ASSNKEHSSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.48, ALogP 1.89, HBA 8, HBD 1, PSA 101.82, QED 0.68
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cc(C)cs3)cc2c1C(N)=O
InChIKey: OBVWAZKFFALEAF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.61, ALogP 4.05, HBA 6, HBD 4, PSA 130.39, QED 0.44
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(OC)cc2)C(C)C(C)(C)C3)n1
InChIKey: UIEFPHQJJNNOHX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.49, ALogP 5.33, HBA 4, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)c1
InChIKey: VXXMQJQWWRTMBS-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 381.84, ALogP 6.23, HBA 4, HBD 2, PSA 64.08, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2nn3c(=O)c(F)c(C)nc3s2)c1
InChIKey: FKVUUBCMBTVQQJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human membrane bound NPP1 using p-Nph-5'-TMP as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 289.34, ALogP 2.88, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: LDMPDALETSVXQV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.95, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: LLNDFPNAHYUNPF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.37, ALogP 4.05, HBA 3, HBD 4, PSA 90.14, QED 0.36
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(Nc4ccccc4)SC3)cc2[nH]1
InChIKey: SVKCRZYCIKGZBP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 323.38, ALogP 2.78, HBA 5, HBD 3, PSA 85.4, QED 0.68
Compound (SMILES): CCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: ATLREHSWOSWZCJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 274.41, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1ccc(F)cc1
InChIKey: PKVKIVMZLTVTOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate by UV-vis spectrophotometric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 266.34, ALogP 2.33, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3ccccc3)ccc21
InChIKey: KNBLXNQBQPYGTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 328.36, ALogP 3.49, HBA 4, HBD 1, PSA 64.99, QED 0.75
Compound (SMILES): C1=CCc2c(nc3ccccc3c2NCCCCCCCCNc2ccnc3ccccc23)C1
InChIKey: VSNLGKUCWRZAHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate measured after 8 mins in presence of BChE inhibitor ethopropazine by Ellman's method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 450.63, ALogP 7.3, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): Nc1sc2c(-c3cncc4ccccc34)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MZNJZCAYRUCKKS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.91, ALogP 7.23, HBA 4, HBD 2, PSA 50.94, QED 0.32
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNTAXVIKDBBUFO-GZDDCCNBSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 2846.21
Compound (SMILES): CC(C)CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: NDZKQOCLOIAOSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 460.53, ALogP 2.56, HBA 5, HBD 2, PSA 94.88, QED 0.45
Compound (SMILES): O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1
InChIKey: YUEBYPWCNMZFOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.01, ALogP 4.74, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: WISHLJZJMNBRMX-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 476.58, ALogP 6.14, HBA 6, HBD 1, PSA 66.3, QED 0.48