lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)c(F)c2N1Cc1ccc(COc2ccc(CO)cc2)cc1
InChIKey: JCOIRZMTHVXDKJ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9DBT5
Assay: Inhibition of recombinant mouse AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.52, ALogP 4.72, HBA 4, HBD 2, PSA 79.03, QED 0.55
Compound (SMILES): CCOC(=O)CCCc1ccc(N/C=N/O)cc1
InChIKey: HJEKWTVRPSQJRV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using Luciferin-ME EGE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 2.4, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: OAWXWFAGXVPZJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by amplex red reagent based fluorometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.72, ALogP 3.8, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCS[C@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(C)c(C)c2)C1
InChIKey: GBDWBLMTSCWWNJ-SJORKVTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.5, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: OJIHELHNRHXZIF-HTXNQAPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 405.44, ALogP 1.2, HBA 7, HBD 2, PSA 142.37, QED 0.26
Compound (SMILES): Cc1cccc2c1C(=O)c1nc(C#N)c(C#N)nc1-2
InChIKey: USZMQMJPEZGJNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 246.23, ALogP 1.74, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): CCc1c(C)nn(CC)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FCDLWSXUIHEYSW-LBNVMWSVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 524.73, ALogP 5.45, HBA 5, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(OC)c([123I])c1
InChIKey: RWGKBVGXDDWKEJ-RGEMYEQESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)C(C)S
InChIKey: IMIDYBQMXWFUIG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4ccn(C)c4c3)n2)ccc1N1CCN(C)CC1
InChIKey: FMBMGMFEIOWCQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 414.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 561.49, ALogP 5.09, HBA 8, HBD 3, PSA 90.35, QED 0.27
Compound (SMILES): CC(C)(O)/C=C/c1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: QVCWOOPUYHXRHN-ZZXKWVIFSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 8482 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.35, ALogP 2.18, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)c(Cl)cc3c2)CC1
InChIKey: NIRLZTBCUBDTJU-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.93, ALogP 3.55, HBA 5, HBD 2, PSA 78.35, QED 0.82
Compound (SMILES): O=C(NO)c1cccc(Cn2cncn2)c1
InChIKey: WRXWTHFFXILIPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 23178 nM (pChEMBL 4.630000114440918)
Descriptors: MW 218.22, ALogP 0.45, HBA 5, HBD 2, PSA 80.04, QED 0.58
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C(=O)O)c4)cc23)CC1
InChIKey: JKHPSMJJEJEUCH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.5, ALogP 5.47, HBA 4, HBD 2, PSA 79.45, QED 0.42
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
InChIKey: DMYVJNQAJVBXBM-KHPPLWFESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 749.79, ALogP 8.44, HBA 12, HBD 1, PSA 129.24, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: QMEQQKSEEYBQTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.68, ALogP 7.2, HBA 5, HBD 1, PSA 54.7, QED 0.16
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PIFQMAQSAUVRLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.5, ALogP 4.57, HBA 5, HBD 1, PSA 56.67, QED 0.62
Compound (SMILES): Cc1c(C2CC3(CCNC3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: GLVZOUWFFQONAT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 445.64, ALogP 5.72, HBA 5, HBD 2, PSA 58.01, QED 0.42
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: KQERORPUPHLRGX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.52, ALogP 2.05, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): O=C1C[C@@H](Cc2cnc[nH]2)CO1
InChIKey: URBYRAOLXWIITQ-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M2 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 166.18, ALogP 0.52, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): N#Cc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: JTAZZYBVMDLNEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.38, ALogP 5.56, HBA 5, HBD 1, PSA 87.9, QED 0.45
Compound (SMILES): O=C(O)c1c(-c2ccccc2)n(C(=O)c2ccccc2)c2ccccc12
InChIKey: RBCABMGWAVHWIO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.37, ALogP 4.7, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CC1Cc2ccccc2N1C(=O)NCCCCN(C)[C@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: CXVWRWOFYFBNKU-OZBJMMHXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor assessed as inhibition constant
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.56, ALogP 3.13, HBA 4, HBD 2, PSA 73.37, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-JTHBVZDNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human N-terminal GST-tagged LSD1 expressed in Escherichia coli using ARTK (Me)-2QTARKSTGGKAPRKQLA as substrate/FLAG-tagged CoREST transfected in HEK293F cells incubated for 5 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(I)c(OC)cc2O)cc1
InChIKey: WZBZEXVUPQKLJA-VMPITWQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 410.21, ALogP 3.91, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ncnc(OCCO)c1-c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: AYBGSDCWWQMMJY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to human placenta ETB
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.41, QED 0.59
Compound (SMILES): CN(C)C(=O)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: HOHBMPKEFFDCAT-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.72, ALogP 3.81, HBA 5, HBD 6, PSA 145.67, QED 0.16
Compound (SMILES): CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIKey: URUYNFLFXWMQIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 368.46, ALogP 3.13, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: BXHUDZPANBVHFU-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1030.23
Compound (SMILES): CCCCCCCCn1cc(O)c(=O)cc1/C=N/OCC
InChIKey: DXPWSSBDURBMJV-SFQUDFHCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.39, ALogP 3.28, HBA 5, HBD 1, PSA 63.82, QED 0.41
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@H]4C[C@@H]3CO4)n2)nc1OC(F)F
InChIKey: AVWDJSXSWJBVBP-NXEZZACHSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LSXXWLARMXXMGZ-HRQFBLKKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against CXCR4 in human SUP-T1 cells assessed as inhibition of SDF-1alpha-induced cell migration preincubated with cells for 30 mins followed by incubation with SDF-1alpha for 3 hrs by CellTiter-96 reagent based transwell assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2846.36
Compound (SMILES): CCCCOCc1ncnc2sc3c(c12)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC3
InChIKey: ARFFKBOHNCAJSM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90 alpha (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.58, ALogP 4.74, HBA 7, HBD 2, PSA 95.78, QED 0.5
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccn5)cnc34)ccc2n1
InChIKey: UNUGORATTYWTNE-FJPDQZSFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 8957 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.96, ALogP 2.92, HBA 8, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): CCCCc1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: VDESPFDDJVHUND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.09, ALogP 6.39, HBA 4, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): COc1ccccc1/C=C/C=N/Nc1nnc(SCc2cc(=O)c(O)co2)n1C
InChIKey: AMXUOKAWLAUXMW-WTYNHFEKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as diphenolase activity by microplate reader analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.46, ALogP 2.89, HBA 10, HBD 2, PSA 114.77, QED 0.33
Compound (SMILES): O=C(Nc1cnccc1C(=O)C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: SHEVKZDATWMHOR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.31, ALogP 2.82, HBA 5, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): C=C/C(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)=c1/c2c(c(=O)oc1=C)CCC2
InChIKey: FCSFQXYKHFZUTC-YOEHMKRZSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) demethylase activity using H3 as substrate by Chemiluminescent assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.39, ALogP -1.44, HBA 6, HBD 3, PSA 134.94, QED 0.49
Compound (SMILES): CC(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: LSKCLOVTKNMGQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 22500 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 403.46, ALogP 2.67, HBA 7, HBD 2, PSA 127.12, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C(C)(C)C)c3)c2C)c1
InChIKey: PCYGLTBEVVCTSX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCNCC2)O3)cc1
InChIKey: BMWPSPPSFMJJGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 4701 nM (pChEMBL 5.329999923706055)
Descriptors: MW 472.65, ALogP 4.28, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: ZFQLMWVVONGLRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.36, ALogP 4.7, HBA 5, HBD 2, PSA 95.99, QED 0.59
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)c(F)c1
InChIKey: JONJATYOSABZNY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/Cyclin D3 in presence of ATP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.58, ALogP 3.42, HBA 7, HBD 2, PSA 95.39, QED 0.51
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: FXYNHVQSAANDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)cc1
InChIKey: QLKFFDXMCXAQKD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 440.5, ALogP 5.65, HBA 4, HBD 1, PSA 65.94, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: NRKOGCMZGDIGQE-IDXZMYIGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 5919.6
Compound (SMILES): Cc1ncc(-c2ccc3nc(Nc4cnn(C5CCN(C)CC5)c4)nc(OC4(C)CC4)c3n2)cn1
InChIKey: CQJRPQYVVGQEFN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.57, ALogP 3.93, HBA 10, HBD 1, PSA 106.77, QED 0.45
Compound (SMILES): COc1cccc(CCNc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: JLSRVJYBKQUFNV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.4, ALogP 3.54, HBA 6, HBD 2, PSA 97.23, QED 0.5
Compound (SMILES): Cc1nn(C)c2ccc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)cc12
InChIKey: VPJVEARSRKGSRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.33, HBA 5, HBD 1, PSA 67.98, QED 0.62
Compound (SMILES): Cc1cc(Cc2cccc(Cl)c2)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: PXTAJNKKGYDNHS-HZPDHXFCSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.8, ALogP 3.56, HBA 3, HBD 0, PSA 45.79, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3ccn(Cc4ccc(C(=O)O)cc4)c3c2)cc1
InChIKey: VVDYSPPYKLMQBC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.52, ALogP 5.94, HBA 3, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: OSOHXUSZEVLQCS-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): CN(CC[C@@H]1CC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: UWXLBLFCZDJRKI-CNNODRBYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 471.61, ALogP 3.9, HBA 4, HBD 3, PSA 85.92, QED 0.38
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: OSUMYBVHUTVIMZ-UIICDIJFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.66, ALogP 5.52, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: SKDDVCIQXLNTPS-VXGBXAGGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.66, ALogP 2.98, HBA 5, HBD 0, PSA 63.61, QED 0.82
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnc(Cc4c[nH]c5ccccc45)o3)sc2c1
InChIKey: SHJMZZBCCMGJGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.56, ALogP 4.88, HBA 8, HBD 2, PSA 105.93, QED 0.31
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCNCC1
InChIKey: LUCDFJOMFNTRJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.5, ALogP 2.22, HBA 9, HBD 3, PSA 113.99, QED 0.42
Compound (SMILES): COc1cc(F)c([C@@H]2CN(CC3CC3)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
InChIKey: DAYFGKINFDGJBM-JTSKRJEESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.52, ALogP 3.37, HBA 4, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(C(=O)N(C)C)CC5)nc4s3)ccc2o1
InChIKey: AIMDOKRPWXBXFC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 4.36, HBA 8, HBD 1, PSA 91.57, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCNc1cccc2c1C(=O)N(C1CCC(=O)NC1)C2=O)C(=O)NC
InChIKey: QWEQEUAEPGHNCQ-PQRLSZSZSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 defatty-acylase activity measured after preincubation by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 861.16, ALogP 5.41, HBA 11, HBD 5, PSA 185.66, QED 0.03
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)cc(C(=O)Nc2ccccc2)c1
InChIKey: YLFDFYBJVIURMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.83, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: NJZNNXDITCGBSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 410.54, ALogP 4.07, HBA 6, HBD 0, PSA 62.47, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: ZJUJLOMPMOEZNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 440.57, ALogP 2.74, HBA 7, HBD 1, PSA 83.36, QED 0.61
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1c(OCCCF)cc2F
InChIKey: FYOKMYZVCLTWDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 531.61, ALogP 6.81, HBA 6, HBD 1, PSA 72.28, QED 0.23
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C
InChIKey: AXEQZLWHIYQNKM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.49, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: LJQVZLFSJBQAQB-ROUUACIJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.54, ALogP 4.3, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: FMKMBPTYONGDPG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.48, ALogP 3.3, HBA 4, HBD 1, PSA 91.75, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1)N1Cc2ccc(Cl)cc2C1
InChIKey: QJADABDCFYXZDB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human C-terminally-His tagged NAMPT incubated for 2 to 3 hrs by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.9, ALogP 4.52, HBA 3, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2cnc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)cc2C)CC1
InChIKey: ZLZSKQVNTLWRLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.54, ALogP 2.48, HBA 9, HBD 2, PSA 122.27, QED 0.44
Compound (SMILES): CCN(Cc1cc(C)n(CCCC#N)c(=O)c1)c1ccc(F)cc1
InChIKey: IYUUFYSJXHARCD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 327.4, ALogP 3.63, HBA 4, HBD 0, PSA 49.03, QED 0.73
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIKey: VDKLLJYXWCENKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.53, ALogP 4.06, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(n1)c(-c1ccc(C(=O)O)cc1)cn2[C@H](C)c1ccccn1
InChIKey: FARRIRSSRPAIPR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) by BROMOscan assay
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 438.49, ALogP 5.68, HBA 6, HBD 1, PSA 94.04, QED 0.38
Compound (SMILES): COCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: PPWSKWDOMYLZPK-VEIFNGETSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against recombinant human H1 receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 468.99, ALogP 2.87, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1Cl
InChIKey: OOMXIHYWWSFDFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 437.89, ALogP 4.41, HBA 8, HBD 2, PSA 116.16, QED 0.43
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: BBPNHCYTOLQTJQ-ZNOUKXQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: BJZUEYWNYFPRSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.47, ALogP 3.68, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: WZLQQYUWMGFXDE-INIZCTEOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 308.35, ALogP 1.31, HBA 7, HBD 2, PSA 102.74, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BUOJEWAACUCANY-MRCVEZSISA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 3867.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: SPEYZCWXIXFLRS-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 2146.54
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2-c2ccc(Cl)cc2)ccn1
InChIKey: VRQYMKLREADGJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.86, ALogP 4.64, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): CC(C)Oc1cccc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIKey: MAEMMKFBENFITQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.53, ALogP 4.59, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(C(F)(F)F)cc2)c2c1COCC2
InChIKey: SHQCJGRSHYCIQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.44, ALogP 3.39, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: DJXZRXQLRACUED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 636.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.42, ALogP 5.3, HBA 5, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): COc1ccccc1-c1cn2nccc(C(=O)Nc3cnccc3N3CCOC(C)C3)c2n1
InChIKey: SPTOLQPXVZHQQD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.5, ALogP 3.28, HBA 8, HBD 1, PSA 93.88, QED 0.5
Compound (SMILES): CC(=O)N1CC(C)(C)N(Cc2ccccc2)c2ccccc21
InChIKey: DTGSUHDORAURFM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 294.4, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(C#N)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: FPHUVWXFTZJVHH-CNHNBJTMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 613.85, ALogP 5.71, HBA 7, HBD 2, PSA 89.86, QED 0.41
Compound (SMILES): COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
InChIKey: NQHQSRIKOQLGPT-UHFFFAOYSA-L
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.51, ALogP 4.7, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 388.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc21
InChIKey: QITHCLWWRWXBDJ-FQEVSTJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [H3]DTG from sigma 2 receptor (unknown origin) by competition binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.45, ALogP 3.2, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCc3cccc(Cl)c3)cc2C2(CCCCC2)C1C
InChIKey: LOEKKSRIIAJKNW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.97, ALogP 5.87, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1cccc(OC(F)(F)F)c1
InChIKey: FUYSDKCEPZFKSP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of USP25 (unknown origin) using Ub-Rho100 as substrate by calorimetric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.23, ALogP 4.01, HBA 4, HBD 2, PSA 50.72, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(C#N)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: GVDVAUYHYBSFNF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 561.65, ALogP 3.56, HBA 11, HBD 2, PSA 128.13, QED 0.32
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: DECBJWJFYATRIC-TUJCNOEBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 618.72, ALogP 5.5, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NS(=O)(=O)C1CC1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: QOAKZURKDPPHEX-UUDQAKJESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 626.59, ALogP 6.74, HBA 6, HBD 2, PSA 99.81, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: MCKRIOHZMPWCKX-MOBVNWGTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2201.46