lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(NC[C@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: SJCCHHKLFODASY-IBGZPJMESA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.5, ALogP 3.08, HBA 7, HBD 2, PSA 81.84, QED 0.44
Compound (SMILES): CC(C)(OCCO)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: ILBZVTXOJSVUIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.37, ALogP 2.97, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: RANXKVQMYZVPHC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using p53 (317 to 320 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.75, ALogP 4.06, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ABGYSHSNKSXHBE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.41, ALogP 0.12, HBA 8, HBD 1, PSA 125.67, QED 0.59
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)CCSC(N)=N1
InChIKey: DIQQTCZQBJWAIV-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 443.43, ALogP 3.48, HBA 7, HBD 2, PSA 102.49, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: QTTIGZNFGMIBGY-YZNAERDMSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 781.86, ALogP 2.02, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIKey: VGRZWNIYFBEOJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22840 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.33, ALogP 2.29, HBA 8, HBD 0, PSA 125.31, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C#N)c3)n2)n(C2CCCCC2)n1
InChIKey: MQRZGOHLKSFXAK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.45, ALogP 2.86, HBA 8, HBD 1, PSA 114.31, QED 0.72
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCCC3)cc2)CC1)c1cc(C2CC2)on1
InChIKey: YGTFRQFCQKCBAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 458.58, ALogP 2.73, HBA 6, HBD 1, PSA 95.75, QED 0.69
Compound (SMILES): Nc1ncc(Cl)c(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIKey: NLNBVPURMACCHY-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.28, ALogP 3.12, HBA 8, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): O=C(NO)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: RLDMWDXYWMJUAA-XPWALMASSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 465.51, ALogP -0.03, HBA 7, HBD 4, PSA 122.57, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CFZDPWGUGKBVRZ-PLAJYJEJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 3731.22
Compound (SMILES): Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: PQHHHZGJZDSJDP-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.38, ALogP 4.28, HBA 4, HBD 2, PSA 65.71, QED 0.55
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)c1F
InChIKey: DLGBOWKOIPAXPY-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.52, ALogP 3.35, HBA 5, HBD 3, PSA 107.97, QED 0.14
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: XRHRFWQKBFYFCZ-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 514.39, ALogP 2.6, HBA 8, HBD 2, PSA 127.59, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: HNFYTJASGJQHGV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.42, ALogP 0.92, HBA 6, HBD 1, PSA 87.12, QED 0.82
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: CVWIFIGZLKBWPG-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n1CC[C@@H](C(F)(F)F)N2C[C@H](O)c1ccccc1
InChIKey: PZFUMOISBVVUGC-HOTGVXAUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.42, ALogP 1.95, HBA 7, HBD 1, PSA 70.83, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: FHILTGPQXMKYAU-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.02, ALogP 5.26, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: RUVZMLQIVIIOJT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RBBYBZRCJCSVLZ-XPWALMASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 646.69, ALogP 2.56, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(OC)cn2)c1-c1ccc(Br)cc1
InChIKey: IDRSXRPOEONBKT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.41, ALogP 2.82, HBA 9, HBD 2, PSA 137.45, QED 0.33
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCCNC5)C4)cc3)sc2n1
InChIKey: UBGTYXOXAHVQFB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1
InChIKey: RYPIBOITKCOASC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive basal ATPase activity after 20 mins by colorimetric method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: MOYRTUUFKHOEQH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 3.71, HBA 7, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: APNFWTDCASFEPN-PMACEKPBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of ClpP in methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as reduction in bacteria-induced hemolysis of sheep erythrocytes by measuring hemoglobin release incubated for 15 mins
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.3
Compound (SMILES): CC1(Cc2nnc(C(c3nc4ccc(-c5ccccc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
InChIKey: NENGVIVEEOLDAA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.56, ALogP 2.62, HBA 9, HBD 2, PSA 144.15, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: IOWHQHMVWXAZIK-PMXNETFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 797.86, ALogP 0.99, HBA 9, HBD 5, PSA 206.79, QED 0.26
Compound (SMILES): O=C([S-])NCCc1ccccc1.[Na+]
InChIKey: WGLTXFBOBPIOIH-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 181.26, ALogP 1.87, HBA 1, HBD 2, PSA 29.1, QED 0.68
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: UTODCRACBJDRGN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 338.41, ALogP 2.49, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2ccc3ccccc3c2)[s+]1[O-]
InChIKey: QGIIHPLDDXTVFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 4.15, HBA 3, HBD 0, PSA 45.06, QED 0.63
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: QOGGHJNOQATQIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.86, ALogP 4.45, HBA 5, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): O=C(NCc1cccc(O)c1)c1ccc(-c2ccncc2)cc1
InChIKey: GRCSRBVHHUZIOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.35, ALogP 3.38, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CCCN1CCC(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: HXAVSZOPACOYAR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.55, ALogP 4.03, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(C)c1c(-c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2F)cnn1C
InChIKey: UKSFDLFTRMYZGG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.5, ALogP 3.03, HBA 8, HBD 1, PSA 75, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCC3CCN(Cc4ccccc4)CC3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: YVKJKOIRYVRHGO-UKTHLTGXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 624.78, ALogP 5.39, HBA 6, HBD 3, PSA 107.13, QED 0.16
Compound (SMILES): Cc1c(C(=O)N2CC(C)(NC(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AVMGSLRDLFQYOU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.47, ALogP 1.26, HBA 8, HBD 2, PSA 126.62, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n1CC[C@@H](C(F)(F)F)N2c1cc(F)cc(F)c1
InChIKey: XTBZCKNQFVGNFT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.35, ALogP 2.83, HBA 6, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): CCC(C)n1nc(C)cc1NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: HGWDQYPRYXCANJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 1, PSA 90.52, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIKey: PXAJZAAGSBQQJW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system musing FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.63, ALogP 2.06, HBA 9, HBD 3, PSA 146.02, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3c(-c4nc(Nc5cnn(C)c5)ncc4C)c[nH]c23)c(C)n1
InChIKey: ZWZPVJXSWZWJLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.52, ALogP 4.67, HBA 7, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)CC1
InChIKey: XBVSWRTYVLKLNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 636.72, ALogP 4.6, HBA 5, HBD 4, PSA 119.8, QED 0.24
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCc4cccc(C(F)(F)F)c4)cc3)n(C)c2c1
InChIKey: PUJFLLGQDWNYMC-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.05, ALogP 6.17, HBA 6, HBD 1, PSA 94.47, QED 0.24
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1
InChIKey: CYSKJFIYSGHELU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.37, ALogP 2.1, HBA 7, HBD 1, PSA 63.92, QED 0.77
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccccc5C(F)(F)F)c4)s3)cnc2C1=O
InChIKey: DPVNAXKVMPQQOT-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin in human KHYG-1 cells pre-treated with compound for 20 mins assessed as reduction in KHYG-1 cells-mediated cell lysis of human K562 cells measured after 4 hrs by 51Cr release based gamma counting method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 530.55, ALogP 5.28, HBA 6, HBD 1, PSA 92.26, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: UPXIHCAJCSXOCU-FDRYRYEMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 926.09, ALogP -1.91, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccccc2)n2cnnc2)cc1Br
InChIKey: ABCAGXYFNPKNRK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.2, ALogP 3.42, HBA 6, HBD 0, PSA 77.09, QED 0.51
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)(C)C)C(N)=O)C1=O
InChIKey: KIKKWOAEVQRPEZ-HZYHWABHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2617.03
Compound (SMILES): Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(C2CCC2)CC1
InChIKey: NJHBQBJBDXGABS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XPXPQQYUCVQSPM-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 567.5, ALogP 1.43, HBA 12, HBD 6, PSA 223.37, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(-c3ccccc3)n2)c1
InChIKey: IYSCIHRGIRYZLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): OCCO/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: IJJGKDJYHVEPCJ-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.31, ALogP 2.37, HBA 5, HBD 1, PSA 67.6, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RECXJJYQIRDTQG-RPKABKIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1566.72
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2c1
InChIKey: HJVNOHKPHOZTQU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.26, ALogP 3.13, HBA 5, HBD 1, PSA 75.6, QED 0.67
Compound (SMILES): COc1cc(N2CCCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: KUFBKQQDUMDVPE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain L1196M mutant expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 481.94, ALogP 4.5, HBA 7, HBD 4, PSA 120.51, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCn3cccc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RSFJVKATKJZRAY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.38, ALogP 0.97, HBA 7, HBD 1, PSA 93.22, QED 0.57
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)cc2-3)[nH]1)C(C)C
InChIKey: YZWAQZATDGYOFV-IZVAWUQISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 790.92, ALogP 6.75, HBA 9, HBD 4, PSA 183.87, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(Cl)ccn2)cc1
InChIKey: YLUSSNLTOSOWHP-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 524.04, ALogP 1.54, HBA 6, HBD 4, PSA 146.36, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccccc1
InChIKey: ZTFTYDPCJSMLJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): OC1CC(NCCCCc2ccccc2)CCc2ccccc21
InChIKey: DATRPKNWOXENRL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membranes measured after 120 mins by solid scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 309.45, ALogP 4.04, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): O=C1CCC(/C=C/c2cccnc2)=NN1
InChIKey: HDYDKRBRUUPOGL-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 19.32 nM (pChEMBL 7.710000038146973)
Descriptors: MW 201.23, ALogP 1.36, HBA 3, HBD 1, PSA 54.35, QED 0.79
Compound (SMILES): NC(=O)c1cnc2c(Cl)cc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: QDVUQPDAAVQTTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.85, ALogP 3.64, HBA 5, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)C1CCNCC1.O=C(O)C(F)(F)F
InChIKey: XUDVOAQHZMROBY-MOFJMITQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 743.81, ALogP 2.7, HBA 11, HBD 6, PSA 242.91, QED 0.04
Compound (SMILES): CC(=O)OCC(C)(OC(C)=O)[C@H]1CC2=C(OC(C)=O)c3c(cc(-c4cccnc4)oc3=O)O[C@]2(C)[C@@H](OC(=O)c2ccc(C#N)cc2)C1
InChIKey: XBWYAYSEKPBHJX-AAFBLAIWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 in human HepG2 cells using cholesterol as substrate incubated for 9 hrs by fluorescence based cholesterol oxidase assay
Measurement: IC50 = 64710 nM (pChEMBL 4.190000057220459)
Descriptors: MW 656.64, ALogP 4.52, HBA 13, HBD 0, PSA 181.32, QED 0.24
Compound (SMILES): Cc1cc(F)cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
InChIKey: YZDMQRNGIDAMFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR (d746-750AA) expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.25, ALogP 5.62, HBA 4, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NC1CNC(=O)CNC1=O
InChIKey: NZOCNDGKYVHMBA-AJBWBTPSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1619.87
Compound (SMILES): O=C(Nc1cccc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)n1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: JRYNVBKKSAGWOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's method
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 613.73, ALogP 6.2, HBA 8, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): CCN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: XRXRXCMBMXKYDR-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.39, ALogP 2.08, HBA 3, HBD 0, PSA 50.58, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: SDBQXKSOBHSCQS-GBPUNEFJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1815.08
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2[nH]ncc2c(=O)[nH]1
InChIKey: JTSRUHITDLKOCL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 395.35, ALogP 1.55, HBA 6, HBD 2, PSA 112.56, QED 0.68
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CNC[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: SUBXCWDYLSRTGQ-RACQIIAJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 523.63, ALogP 3.16, HBA 9, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MUNLCSDKNIACRD-CMVIZHHYSA-H
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor 10a (unknown origin) incubated for 2 mins in presence of AT3 by chromogenic substrate based fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 959.84, ALogP -9.61, HBA 24, HBD 14, PSA 520.23, QED 0.04
Compound (SMILES): CCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIKey: ULKTZRNXNTWCEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain membranes after 120 mins by radioligand binding assay
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.63, ALogP 4.94, HBA 6, HBD 0, PSA 50.48, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCOCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XOWBEWRUVAPKFL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.54, ALogP 0.85, HBA 7, HBD 1, PSA 113.42, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Cl)cc1
InChIKey: SKWPOLGMCGTPBM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.81, ALogP 4.52, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2cccc(Br)c2)n2cncc2c1=O
InChIKey: UJOLFTXACXASDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.35, ALogP 3.63, HBA 7, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: JFOPCMLQDWPJEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system using MBP as substrate measured after 30 mins in presence of [32P]ATP by radiometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.52, ALogP 4.68, HBA 8, HBD 2, PSA 85.37, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(SCC1CC1(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: ATXGUCPEUZDXGD-RNCGBASLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.46, ALogP -0.03, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4cccc(-c5ccccc5)c4)ncn3)c2)cc1
InChIKey: LNAREMFAESIWFA-OVCLIPMQSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 583.7, ALogP 6.94, HBA 7, HBD 4, PSA 111.28, QED 0.12
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CC1CCCCC1
InChIKey: JTXHBRZYGVWQRZ-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 356.46, ALogP 5.17, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccc(O)cc2)=N/OC2CCCCO2)s1
InChIKey: XSVGNRBBSBDVQQ-CIAFOILYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 441.49, ALogP 0.97, HBA 10, HBD 3, PSA 166.09, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AOWMPTIHOFAYOZ-FKQUAWHESA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4430.91
Compound (SMILES): N#Cc1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)n2)cc1
InChIKey: WJGDGHIJXQMNAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 342.36, ALogP 1.95, HBA 6, HBD 2, PSA 117.58, QED 0.73
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3)cc2[nH]1)C(C)C
InChIKey: LHVWKQKTRWWRCS-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): COc1ccc2c(-c3ccc(OC)nc3)c(CO)n(Cc3ccccc3Cl)c2c1
InChIKey: RCHVVTVYZZBVCR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.89, ALogP 4.91, HBA 5, HBD 1, PSA 56.51, QED 0.49
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc(Cl)c2[nH]ccc12
InChIKey: DUUYHLUSDHATNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.99, ALogP 6.09, HBA 3, HBD 1, PSA 45.33, QED 0.56
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(C(F)(F)F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: NPMKYCVVSZSWHH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(Cl)c3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: HPAHZCBKRSEDHH-ZVGWPWKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.45, ALogP 4.16, HBA 8, HBD 3, PSA 96.09, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: RRRSFZOOLHWZKD-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.56, ALogP 1.28, HBA 10, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1O
InChIKey: HLCTXDGPRCMXBV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.67, ALogP 4.75, HBA 8, HBD 2, PSA 76.99, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: SADMDVJVSZEYAB-AVSDHJAHSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 555.59, ALogP 1.59, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)c3c(-c4ccc(OC)cc4)oc4ccccc34)cc2)cc1
InChIKey: MGMZIRMICCMJPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 6.96, HBA 5, HBD 1, PSA 60.7, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OMJWWKSVZDCPRM-XFINMAAGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in absence of 10% FBS by pathhunter assay
Measurement: EC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1725.11