lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(C(F)(F)F)cc2C(F)(F)F)n(C2CCS(=O)(=O)C2)n1
InChIKey: DGUBXKDUARLPRS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.41, ALogP 3.61, HBA 6, HBD 1, PSA 90.29, QED 0.65
Compound (SMILES): O=C(NCCCC#Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: DGULUKAMEPRONF-WBMMKZCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 528.57, ALogP 1.74, HBA 10, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): NC12CC3c4ccccc4C4CC(F)(C1)CC34C2
InChIKey: IXSYMZJDFHHWMM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of eGFP-tagged rat GluN1-1a/GluN2A transfected in human tsA201 cells assessed as inhibition glutamate-induced current measured at -65 mV holding potential applied for 10 secs in presence of Mg2+ by whole-cell patch-clamp method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 243.32, ALogP 3.25, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccncc5)cc4)CC3)C2)c2ccccc21
InChIKey: NMZAFRVJHPOFGU-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDHOCZMPAGFXIP-JZXCFKRMSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP mediated TCA uptake in HEK293 cells overexpressing NTCP preincubated for 5 mins followed by substrate addition and measured after 10 mins using [3H] taurocholic acid as substrate by liquid scintillation counter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.63, ALogP 3.48, HBA 6, HBD 3, PSA 125.29, QED 0.47
Compound (SMILES): COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: OIHAWFCPBDLPLR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.58, ALogP 3.02, HBA 9, HBD 4, PSA 120.87, QED 0.22
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NC(Cn3cncn3)C(=O)c3ccccc3)ccc2c1
InChIKey: UKHZKXGHBNXWOD-NVHKAFQKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 428.49, ALogP 3.61, HBA 6, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): Cc1c(Br)cn(Cc2cn(CCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: TVDBKRHSAVZSSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as enhancement of beta arrestin-2 recruitment incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 775.59, ALogP 6.24, HBA 9, HBD 2, PSA 132.91, QED 0.23
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccccc3C(F)(F)F)c(N)n2)CC1
InChIKey: QYXCFZQRLROSRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 3.55, HBA 6, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(B(O)O)ccc21
InChIKey: WMWYVVZMOOUZBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 286.53
Compound (SMILES): CCC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: GDQXEVQGLSPXRS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 873.2, ALogP 9.94, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)ccc1Cl
InChIKey: DGIHILWHEUNSHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: FNXATNRERUVCBU-WFTKEWGUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1303.35
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCN4CC(C(=O)O)=CCC4=O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: FNTLYEBGPROJEG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 74.46 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.53, ALogP 3.6, HBA 8, HBD 3, PSA 160.37, QED 0.17
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: DVLBRDUTBJVBQN-RPYGNYITSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: LYAYADHVKSFZEM-XMHGGMMESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to NanoLuc-fused rat adenosine A1 receptor assessed as dissociation constant by saturation binding assay
Measurement: Kd = 32.96 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1144.12
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)c2cc(Br)cc(Br)c2N1
InChIKey: VSNBBSQPTGOIQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE incubated measured after 25 mins by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 430.53, ALogP 4.89, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5OC)CC4)C3)c2cc1OC
InChIKey: JDQQYHJJGUOOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 463.58, ALogP 3.3, HBA 8, HBD 0, PSA 63.19, QED 0.53
Compound (SMILES): CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: HFLXYSRIPKXGOQ-YWEYNIOJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 262.29, ALogP 1.6, HBA 5, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIKey: QYJLBHRAPDJOSO-NVXWUHKLSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Biological Assay: CDK6/Cyclin D3: The purpose of the CDK6/Cyclin D3 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 D3 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:1). 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), 2% glycerol, 10 mM MgCl2, 1 mM DTT, 3.5 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 4 nM (active sites) activated CDK6/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.94, ALogP 3.66, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: BWKMAVVUNCRRQL-LGIBPJQYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1121.19
Compound (SMILES): CCCCCNC(=O)/N=C(/N)NCCCc1nnc(C)s1.O=C(O)C(F)(F)F
InChIKey: MKSDFMBRUJQIOF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.44, ALogP 1.58, HBA 4, HBD 3, PSA 105.29, QED 0.38
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccc(F)cc3C2)cc1
InChIKey: QBUYDHQHPITKBU-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.46, ALogP 4.11, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): COc1cc2c(NCCN)ccnc2cc1OCCCN1CCCC1
InChIKey: NDKARMJRFVQCIS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.46, ALogP 2.48, HBA 6, HBD 2, PSA 72.64, QED 0.68
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccc(F)cc3C2)cc1
InChIKey: QBUYDHQHPITKBU-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 446.46, ALogP 4.11, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(-c2cccc3c2OS(=O)(=O)CC=C3)cc1
InChIKey: PIPIGUYSZALHQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.27, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HCRBVFBQANEDDM-FBBABVLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.5, ALogP 1.86, HBA 4, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(F)cc2[C@H](Nc2cnc(C)cn2)C[C@@H]1C
InChIKey: HETKEKNVKWLHLJ-XHDPSFHLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.36, ALogP 3.22, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): C=CC(=O)NCCOc1ccc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c1F
InChIKey: MTGAALZDCDLBSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 20 hrs by competitive fluorescence polarization assay
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 485.45, ALogP 1.61, HBA 9, HBD 4, PSA 153.26, QED 0.26
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: KPYMRFGAAXFXIK-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 391.9, ALogP 4.72, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): Clc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1NC1CCNCC1
InChIKey: MZYMYTQHMMTSON-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.91, ALogP 4.16, HBA 7, HBD 3, PSA 74.76, QED 0.61
Compound (SMILES): CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIKey: YAYHRYAVXZWUIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) assessed as reduction in H3K27me3 level
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 588.79, ALogP 5.62, HBA 6, HBD 2, PSA 86.9, QED 0.27
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(cccc4OC)N[C@@H]3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: QXFXDJATKPXTFF-LIMHOZKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig brain membrane KOP incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.52, ALogP 2.5, HBA 7, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): CC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: NOUHLRFIHZNYKG-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.54
Compound (SMILES): CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(C(=O)N[C@@H]4CCOc5ccccc54)cc32)C(=N)N1
InChIKey: DMZSBXNGCZIMPB-NHCUHLMSSA-N
Target: Plasmepsin IX (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8ILG2
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMIX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.58, ALogP 4.08, HBA 5, HBD 3, PSA 103.75, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1-n1cnc2cnc(Nc3ccc(C#N)cc3)nc21
InChIKey: GBIZDABECURRFX-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K103N mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 391.44, ALogP 4.58, HBA 7, HBD 1, PSA 103.21, QED 0.51
Compound (SMILES): Clc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: KBGCWMXCIHNWOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.1, ALogP 3.12, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(OCCCN2CCOCC2)c1
InChIKey: DODJFSFVLOSCBU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 519.69, ALogP 4.18, HBA 8, HBD 0, PSA 54.71, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DFCAXDPZUGKTHK-XMKKDGKYSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Binding affinity to recombinant N-terminal His-tagged MAGEA4-MH domain (unknown origin) expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1905.2
Compound (SMILES): CCc1ccccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: GUMJYOLLEFQSSI-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 519.73, ALogP 5.26, HBA 5, HBD 2, PSA 79.26, QED 0.42
Compound (SMILES): Cc1c[nH]c2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: UCGHLEXLXUAQLD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.98, HBA 2, HBD 1, PSA 49.93, QED 0.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2F)n1
InChIKey: ZMIPRHNWOMKZFW-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.35, ALogP 2.22, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cn(CCCCCCCS)c2ccccc12
InChIKey: FTIQSFUARUSBCR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 231.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 424.65, ALogP 6.08, HBA 3, HBD 2, PSA 34.03, QED 0.37
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
InChIKey: NIPWZZBPFRFZBX-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma counter based competitive radioimmunoassay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 414.51, ALogP 1.87, HBA 6, HBD 2, PSA 84.83, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N3CCN(CCO)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KRXROXSPQRVKGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR del19/T790M/C797S mutant using ATP-labelled peptide substrate by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 631.2, ALogP 3.58, HBA 11, HBD 4, PSA 135.19, QED 0.25
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccc(Br)cc4)C3)cc2)C1
InChIKey: ZCCQERTXCJYDNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCN(C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AVRBVMKOJOTOJE-KTQFYHDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.87, ALogP 7.48, HBA 4, HBD 1, PSA 70.08, QED 0.35
Compound (SMILES): C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: ZTNYCXFMFVBHIY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 566.66, ALogP 5.05, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccnc5[nH]ccc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: VSHUCAXTGXIPAA-LNLSOMNWSA-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 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: JBQWLEPVSMBVRS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.47, ALogP 4.05, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)ccc12)C1CC1
InChIKey: LDGJWNZFGYFENB-YWZLYKJASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 188.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 558.95, ALogP 4.38, HBA 7, HBD 4, PSA 129.62, QED 0.28
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(F)c(C#N)c4)cc23)C1
InChIKey: NWJRWDCKCSRHFK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 395.46, ALogP 3.79, HBA 6, HBD 1, PSA 81.91, QED 0.73
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: MDLHMWDJSUJDBH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 3, PSA 115.9, QED 0.42
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)CCN(S(=O)(=O)c1ccc3c(c1)CCO3)C2
InChIKey: LBPFUDXLAJFMBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.48, ALogP 2.77, HBA 5, HBD 0, PSA 64.43, QED 0.68
Compound (SMILES): CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: NZMFVJNZGKELJC-POHAHGRESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.34, ALogP 2.34, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc5cccc(C(=O)NC)c5cn4)CC3)cc2[nH]c1=O
InChIKey: RLWLFXINNNSDCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.55, ALogP 2.72, HBA 6, HBD 2, PSA 94.22, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XOYJWBOEURENBY-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 347.35, ALogP 2.05, HBA 6, HBD 2, PSA 132.4, QED 0.36
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(C4COC4)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: LUYDFMYIIATRPY-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Human D1 Receptor PAM Assay: The PAM activity of the compounds of the present invention may be measured essentially as described in Svensson et al., An Allosteric Potentiator of the Dopamine D1 Receptor Increases Locomotor Activity in Human D1 Knock-in Mices without Casusing Stereotypy or Tachyphylaxis. J. Pharmacol. Exp. Ther. (2017) 360:117-128.More specifically, HEK293 cells that stably express the human D1 receptor (Accession number NM_000794) are generated by gene transduction using the pBABE-bleo retroviral vector and selected with Zeocin (InvivoGen). At approximately 80% confluency, the cells are harvested using TrypLE Express (Gibco), suspended in FBS plus 8% DMSO, and stored in liquid nitrogen. On the day of the assay, cells are thawed and resuspended in STIM buffer (Hanks Balanced Salt Solution supplemented with 0.1% BSA, 20 mM HEPES, 500 μM IBMX, and 100 μM ascorbic acid).Test compound is serially diluted (1:2) with DMSO into assay plates (ProxiPlate-384 Plus, PerkinElmer) using acoustic dispensing (Labcyte) to provide 20 concentrations for full response curves. Test compound (80 nL) is added to 5 μL STIM buffer containing 2000 cells, and 5 μL of a 2× concentration dopamine solution in STIM buffer that will generate an EC20 level response (24 nM in stock solution, or 12 nM final) and a final DMSO concentration in the well of 0.8%. Plates are incubated at room temperature for a total reaction time of 60 min.cAMP production is quantified using HTRF® detection (Cisbio) according to the manufacturer's instructions. Generally, lysis buffer containing anti-cAMP cryptate (5 μL) and D2-conjugate (from HTRF® kit) (5 μL) is added to the wells, plates are incubated for an additional 60-90 min, and the time-resolved fluorescence is detected using an EnVision plate reader (PerkinElmer). Fluorescence data is converted to cAMP concentrations using a cAMP standard curve and analyzing using a 4-parameter non-linear logistic equation (Genedata Screener, version 13.0.5-standard). For potentiator mode concentration-response curves, results are expressed as percent of the window between a response at EC20 concentration of dopamine alone (normalized to 0%) and the maximum response to dopamine (defined by response to 5 μM dopamine, final concentration, normalized as 100%).
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.4, ALogP 4.48, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): CCOC(=O)C1CCCN(CCCN2CC3C4(c5ccccc5)CCCC3(c3ccccc3)CC2C4)C1
InChIKey: PJDXGSQRTZVALJ-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT-2 expressed in human HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 500.73, ALogP 5.81, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)c1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C(F)(F)F)c43)c12
InChIKey: MFYVXKJBWUVUCP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human Androgen receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.37, ALogP 4.76, HBA 5, HBD 1, PSA 89.37, QED 0.27
Compound (SMILES): O=C1OC(c2cccs2)(c2cccs2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VUUGDZFUQSSCMC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.96, ALogP 6.22, HBA 6, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: VFLKUTDOBPKJLJ-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.45, ALogP 4.42, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: UVVWKHNVNZMJPK-GRHYQCSTSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: NWOAWPYSTZJWRK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorescent as substrate measured for 30 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 311.38, ALogP 2.51, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CS/C(C(=O)O)=C(/C(N)=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PNUQGRIALHGKEH-DYYKIGPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 2168.47
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(F)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: SVRXRTNWAJNBEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.39, ALogP 5.83, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(Cn2sc3ccccc3c2=O)cc1
InChIKey: ZBKIYZUDBOQUME-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using RHKKAc-AMC fluorogenic substrate by microtiter plate reader assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.34, ALogP 2.23, HBA 5, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): C[C@@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-CABZTGNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Fc1ccc(CN2CCc3cc(NC(=S)Nc4ccccc4)ccc32)cc1
InChIKey: NYOCVTIDJWHZRE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 377.49, ALogP 5.2, HBA 2, HBD 2, PSA 27.3, QED 0.61
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2Cc3ccccc3C2)cc1
InChIKey: QCKGAEKQACBALR-QHCPKHFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.47, ALogP 3.97, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(Cl)c3)ncc2Cl)c2ccccc21
InChIKey: VJZDASCBBYGHHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 628.63, ALogP 5.56, HBA 9, HBD 1, PSA 86.6, QED 0.28
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2CCC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: IDPUNYDJJOWODU-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 456.98, ALogP 2.45, HBA 6, HBD 2, PSA 90.46, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: VQTLMFWXGTZGQE-QYQHSDTDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.52, ALogP 1.81, HBA 6, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YXIBEMYOGWJEQC-HSTSIONXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2431.85
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ISXOAFKPXZKJSN-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.58, ALogP 6.57, HBA 8, HBD 3, PSA 107.64, QED 0.18
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc32)cc1
InChIKey: ZGAJUIGSHSAQMZ-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cn2)CC1
InChIKey: JWYHKDMZXSHNLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): CCCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: RXVZFZXQJFFOPA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.57, HBA 5, HBD 1, PSA 71.25, QED 0.49
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: KCDPGHGVBKHDSF-MMAVNDQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.278 nM (pChEMBL 9.5600004196167)
Descriptors: MW 472.63, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: NHFMMPLQVIZDPX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP11 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(C)c1.Cl
InChIKey: NAUNESXVOQEWDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 294.37, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Nc1nc2ccc(Br)cc2c2nc(-c3ccco3)nn12
InChIKey: CNPLAHBKWSNADG-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.14, ALogP 2.88, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(OC)c1
InChIKey: RCQGHNYFHVMUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 708.85 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.58
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: RSRIYMGPCMRJBW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) in by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.55, ALogP 5.54, HBA 4, HBD 3, PSA 70.59, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: UXMWWMADOKFIIP-WGOQTCKBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 503.59, ALogP 3.52, HBA 10, HBD 4, PSA 150.52, QED 0.2
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: NBADQPVOAILYHQ-YSSFQJQWSA-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 PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 488.59, ALogP 3.07, HBA 7, HBD 3, PSA 125.85, QED 0.51
Compound (SMILES): Cn1nc(NC(=O)c2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: YLOYXGAZLBJFMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 343.39, ALogP 3.96, HBA 5, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): O=C1Nc2ccc(C(=O)N3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VLFXWVIYYVBKIA-CULIEIDSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.28, HBA 5, HBD 3, PSA 94.03, QED 0.4
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCCN(C)C)n(C)c12
InChIKey: CLIORPUQKOJRDE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.51, ALogP 3.32, HBA 7, HBD 2, PSA 84.31, QED 0.51
Compound (SMILES): Nc1ccc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: OPIMPFVNTDPVQW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A (1 to 499 residues ) expressed in bacterial expression system using KKISGRLSPIMTEQ as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 240.22, ALogP 2.27, HBA 5, HBD 1, PSA 94.94, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OWABLTCENMSAGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 360.35, ALogP 0.92, HBA 6, HBD 1, PSA 123.84, QED 0.64