lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCO)C(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: FDMWPPUFQNIOPL-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 443.59, ALogP 5.11, HBA 3, HBD 2, PSA 60.77, QED 0.61
Compound (SMILES): OC(COCc1ccccc1)C[Se]c1ccccc1
InChIKey: MOSGUYVWZWXILV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.28
Compound (SMILES): CN1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.[I-]
InChIKey: KUVXGHGZPNQKTQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.55, ALogP 3.65, HBA 3, HBD 0, PSA 13.6, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2[nH]nc(-c3ccncc3)c2-c2ccccc2)c1
InChIKey: WRBFHBIIEVVYIJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.55, ALogP 5.68, HBA 4, HBD 3, PSA 82.7, QED 0.28
Compound (SMILES): Cc1cc(N2CC[C@@H](NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c2onc(N)c2c1Cl
InChIKey: WRLGJSVRFOTDKJ-GFCCVEGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 472.34, ALogP 3.61, HBA 8, HBD 2, PSA 115.1, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: NOMCDJHIRFXDGO-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.51, ALogP 3.43, HBA 6, HBD 3, PSA 96.89, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-QDUSTFBWSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of elF4G-induced full length recombinant human N-terminal His6-SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): CCCOc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: URDMZBKELOFRSX-VYJJCVKJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 478.49, ALogP 0.92, HBA 10, HBD 7, PSA 177.14, QED 0.26
Compound (SMILES): COc1ccc(N(C)c2nc(N)nc3c(Cc4ccccc4)c[nH]c23)cc1
InChIKey: OINWQMFPLYPJMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.43, ALogP 3.91, HBA 5, HBD 2, PSA 80.06, QED 0.56
Compound (SMILES): CCc1cc(-c2ccc(-n3c(-c4cccs4)cc(/C=C4\SC(=O)NC4=O)c3-c3cccs3)cc2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: DUBOMYBLNFQAAX-SZVCAHDZSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 665.84, ALogP 8.81, HBA 9, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC)c1
InChIKey: VQLUIPPOGYKKSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.46, ALogP 3.89, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: QPIFMCLNACVAAT-GEWABHDNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK peptide as substrate in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 366.41, ALogP 1.74, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: ICMFYVOUDGRBLG-VFHHBZAHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human RORbeta expressed in human Jurkat cells assessed as inhibition of transcriptional activity after 10 mins by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): O=C(CSC(=S)NN1CCSCC1)NCc1ccc2c(c1)OCO2
InChIKey: LXVUUHBAQDQSGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase-2
Measurement: IC50 = 0.338 nM (pChEMBL 9.470000267028809)
Descriptors: MW 385.54, ALogP 1.6, HBA 7, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCC(N4CCCC4)CC3)cc2N1
InChIKey: ZVLRSTBOUBXPMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 399.58, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21
InChIKey: VPFMOKLAKWAVBX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.37, ALogP 2.33, HBA 6, HBD 0, PSA 66.24, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)s1)c1c(F)ccc(O)c1F
InChIKey: GZSYUTDYBGNVIQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.77, ALogP 5.28, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(C#N)ccc32)c1
InChIKey: BIWXIDYEYCQZEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 278.32, ALogP 2.52, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C1=O
InChIKey: ODJRYAQCYNUYND-KCNPKYBPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 948.14, ALogP 3.35, HBA 7, HBD 9, PSA 250.5, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: YHKZZKCLSUFEKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 380.43, ALogP 2.33, HBA 4, HBD 1, PSA 97.54, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccccc34)c2F)c(OC)cc1N(C)CCN(C)C
InChIKey: VSMNNTUATHZMKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 517.61, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](C)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: BAPWFNCUURPDRD-HBZIHMIASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3449.88
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RGOBJMXLMSLVGN-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.54, ALogP 2.31, HBA 7, HBD 3, PSA 126.85, QED 0.36
Compound (SMILES): CN(Cc1ccccn1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
InChIKey: USIUJTCREYCQPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.93, ALogP 5.53, HBA 4, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3C)cc1)C2.[Br-]
InChIKey: ZAUHIYJWNXSSQB-BFVDCFMLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 386.47, ALogP 4.17, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: YIHHFWPRAIRVHE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.65, ALogP 5.21, HBA 7, HBD 0, PSA 70.81, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: ZBWWBCWKEBYIDX-UNMCSNQZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.52, ALogP 4.26, HBA 5, HBD 2, PSA 68.82, QED 0.55
Compound (SMILES): CCN1CCc2c(c3cc(F)ccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: QYPVYJBBRGPPKK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodyl from NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 471.6, ALogP 6.38, HBA 4, HBD 0, PSA 28.48, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C(C)=O)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: WWFPSLMDUZJEGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 582.61, ALogP 4.2, HBA 9, HBD 2, PSA 118.15, QED 0.34
Compound (SMILES): C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCN(CCO)CC2)c2ccccc21.[I-]
InChIKey: NXXXAGIZGDVDNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.55, ALogP 3.43, HBA 3, HBD 2, PSA 46.38, QED 0.49
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](F)[C@@H](O)C4)s3)cc12
InChIKey: JOKGGIOBLBGJDN-OCCSQVGLSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.45, ALogP 2.05, HBA 6, HBD 3, PSA 102.5, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1C[C@H](C(F)(F)F)CN1c1ccc(Oc2ccccc2C(F)(F)F)cc1
InChIKey: BUAPVJDHEFJEHV-JSGCOSHPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.35, ALogP 5.73, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C#CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: GMPXJPMQFKKXPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 404.51, ALogP 3.99, HBA 4, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3cc(C(N)=O)cn3)n2)nc1C1(c2ccccc2)CC1
InChIKey: IYQNBZMEHITBAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 1.22, HBA 9, HBD 2, PSA 143.42, QED 0.51
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)nc2ccc(Cl)cc2c1O
InChIKey: LARSPUWYVOGJFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 423.94, ALogP 4.87, HBA 4, HBD 2, PSA 65.46, QED 0.61
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: INYWOSRMSJBVSL-UZYORVLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 727.86, ALogP 0.47, HBA 8, HBD 7, PSA 212.06, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(C1CCCCC1)N1C(=O)OCC1C2
InChIKey: VXZBJISVPZAEEG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 26750 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.5, ALogP 5.01, HBA 4, HBD 0, PSA 48, QED 0.73
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)O)ccc43)c3ccccc3)cc2)CC1
InChIKey: KEHNCEDHZGQSNP-DQSJHHFOSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 525.61, ALogP 3.53, HBA 6, HBD 3, PSA 105.22, QED 0.41
Compound (SMILES): CCCCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: VEYAEDHGFWWBNU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 1.46, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C(NCCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5ccco5)cnc34)cccc2c1
InChIKey: ZDHYTMBLBWAKCL-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 594.72, ALogP 6.71, HBA 8, HBD 2, PSA 110.26, QED 0.16
Compound (SMILES): CCOCc1nc2cc(-c3c[nH]nc3C)sc2c(=O)[nH]1
InChIKey: VXSGZZXOXLGGSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.35, ALogP 2.22, HBA 5, HBD 2, PSA 83.66, QED 0.77
Compound (SMILES): O=c1cc(-c2ccccc2Br)oc2c1ccc1ccccc12
InChIKey: NWAKBKFXVSJYCC-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 11.01 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.2, ALogP 5.38, HBA 2, HBD 0, PSA 30.21, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4F)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: FODPHDMOEWMJFT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 550.59, ALogP 4.44, HBA 8, HBD 3, PSA 148.4, QED 0.27
Compound (SMILES): NCc1ccnc(-n2ccnc2)c1
InChIKey: DQTSFNDKOUQLGP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 174.21, ALogP 0.73, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: KCJAGFYOSRXDBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 877.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 523.64, ALogP 4.67, HBA 8, HBD 2, PSA 87.55, QED 0.34
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2ncc(-c3ccccc3)c(Cl)c2c1
InChIKey: OGAURFRULGSRRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 460.36, ALogP 6.23, HBA 4, HBD 1, PSA 50.94, QED 0.35
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UMRUMCFCWHJXSF-MUJNREOGSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1553.86
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(OC3CCCC3)c2)c(C(F)(F)F)c1
InChIKey: WQAHQNQDKKMSNR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 393.41, ALogP 4.97, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: GPMNHYJTFYQIDD-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.26, ALogP 3.65, HBA 4, HBD 1, PSA 68.17, QED 0.75
Compound (SMILES): CN1CCCC(Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: LEPPHANDICKARV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: RZEDXUFBIJSIMV-SWKDTAOHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): CC(=O)c1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: RQLILZDOWGEUMQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.53, ALogP 3.89, HBA 6, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: YONZAMMGYHBDPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.35, ALogP 4.37, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): [11CH3]OC(=O)c1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)sc2c1CCCC2
InChIKey: DPNWNAOVZUFEIL-BJUDXGSMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.52, ALogP 3.68, HBA 5, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): N#Cc1cccc(N2CCNCC2)c1
InChIKey: LJUHEEFEADORHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 187.25, ALogP 0.97, HBA 3, HBD 1, PSA 39.06, QED 0.71
Compound (SMILES): CC1NC(=O)c2ccc(Nc3ccncn3)cc21
InChIKey: OWEDOBFUVPKBNA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 240.27, ALogP 2.02, HBA 4, HBD 2, PSA 66.91, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: AVLMUUMFVIRNFD-FXRUNAACSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1077.39
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CCO)cc3)ccc21)C(=O)NO
InChIKey: QCYRZSVSFXSSHN-VAQLEPBLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.56, ALogP 1.7, HBA 7, HBD 5, PSA 119.64, QED 0.19
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(C(F)(F)F)c2)cc1
InChIKey: NZDOYTUJFSZRCQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 529.62, ALogP 7.25, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: PSWZMQTZTDKGDO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: In Vitro Assay: TABLE V: 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.66, ALogP 5.07, HBA 7, HBD 0, PSA 70.81, QED 0.36
Compound (SMILES): CC(C)c1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
InChIKey: QGPCXXWJJVJEAW-JAIQZWGSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using Strep-HRP as substrate preincubated for 60 mins followed by compound wash and substrate addition and measured after 60 mins by ELISA
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 376.48, ALogP 5.14, HBA 4, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: ONRJNVZFOSHIQI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.63, ALogP 4.07, HBA 9, HBD 2, PSA 99.17, QED 0.55
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1noc2ccccc12
InChIKey: LVQHZXLSPXWLOW-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.72, ALogP 4.67, HBA 6, HBD 1, PSA 91.28, QED 0.4
Compound (SMILES): CCNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(OC)cnc1-2
InChIKey: AZIHKCQBIHZGQA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 408.41, ALogP 2.52, HBA 8, HBD 1, PSA 116.36, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: QKHVBGIOAYREBB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.47, ALogP 5.39, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: QTYRAQXICRIBLH-LQBCTSRJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 623.75, ALogP 4.33, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
InChIKey: DICYPAFHQOIAQH-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 decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.49, ALogP 3.61, HBA 8, HBD 1, PSA 85.81, QED 0.6
Compound (SMILES): c1cncc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)c1
InChIKey: LMTVSDLVMVDXEP-ZWXJPIIXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: BSXDXRWDEZRHSA-RLAGABBFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 735.31, ALogP 3.02, HBA 9, HBD 8, PSA 225.41, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIKey: FVRILZSQYOMVMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.43, ALogP 1.88, HBA 6, HBD 4, PSA 134.91, QED 0.41
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(Br)cc3)c(N)c2c1C
InChIKey: XJWCAEZVUWIXSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.29, ALogP 3.58, HBA 5, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(Cl)cc3O)c(=O)c2c1
InChIKey: WXWJNDIAGGUZPP-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.74, ALogP 4.21, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cc1
InChIKey: OZBHXCNSCRIMGQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 519.99, ALogP 4.54, HBA 8, HBD 2, PSA 107.37, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O
InChIKey: WMOCKUYLGCVFJM-DEDYPNTBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.57, ALogP 5.08, HBA 6, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)CC1
InChIKey: IIAQNOANTAONEG-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 562.48, ALogP 6.58, HBA 4, HBD 1, PSA 57.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cnc3ccccc3c2)c1
InChIKey: HLBLCQBAAZWJQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 373.84, ALogP 6.2, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: AZWSIUJUBUKZIY-VWLOTQADSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.54, ALogP 4.34, HBA 8, HBD 3, PSA 154.61, QED 0.13
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Nc3ccc(S(N)(=O)=O)cc3)c12
InChIKey: XRUSSNUKOCIDFS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.35, ALogP 0.8, HBA 7, HBD 4, PSA 163.57, QED 0.55
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccccc3nc12
InChIKey: ZRPZUGGLHWKONF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.41, ALogP 1.95, HBA 8, HBD 2, PSA 134, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-BOLHLUFPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged KDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system using FITC-p53 acetylated peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3OC(F)(F)F)ccc2-c2[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIKey: OGJHYPHMFUXWMT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 510.48, ALogP 6.41, HBA 5, HBD 1, PSA 94.72, QED 0.31
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: JBSVGZAQOQVOEB-RYUDHWBXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): Cc1ccc2ccc(CN)cc2c1C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
InChIKey: NJJRJFLBWPUKOP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.44, ALogP 3.66, HBA 3, HBD 3, PSA 87.98, QED 0.47
Compound (SMILES): COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: ZBRUUEXOSMQJML-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.46, ALogP 2.52, HBA 8, HBD 0, PSA 99.44, QED 0.58
Compound (SMILES): COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: ZHXIJTDCOJGEBG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.97, ALogP 6.91, HBA 5, HBD 0, PSA 36.28, QED 0.26
Compound (SMILES): CCOc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1
InChIKey: FAWICPBKOCIHCL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 2, PSA 88.19, QED 0.74
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: YKLRNCKYVWJOQU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.57, ALogP 4.64, HBA 5, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WXSCMSYFFCQGIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 288.39, ALogP 5.44, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DAPNMIADTFAXEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.16, ALogP 1.59, HBA 7, HBD 4, PSA 121.59, QED 0.28
Compound (SMILES): CC(=O)OC[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: MFXQEPNZKMYOJG-VIFUSZNRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 529.81, ALogP 6.91, HBA 5, HBD 1, PSA 78.62, QED 0.4
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: CZFBUOIQYXYRPJ-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 expression incubated for 60 mins
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.63, ALogP 3.86, HBA 10, HBD 1, PSA 116.04, QED 0.42
Compound (SMILES): S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
InChIKey: DIPZWMXJRGSEOV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.57, ALogP 2.38, HBA 6, HBD 0, PSA 24.94, QED 0.48
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccc(O)c1
InChIKey: YCQOQNREKKLDAX-FPTDNZKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 473.43, ALogP 5.06, HBA 5, HBD 2, PSA 76.38, QED 0.38