lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(CO)cc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: TVWGXVODHUOYHI-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human SW620 cells expressing NHERF1 assessed as inhibition cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 314.77, ALogP 3.24, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)cc2C(=O)O)c1=O
InChIKey: VVXSMNWHHWIXNK-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP9 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): CN(Cc1ccccc1)C(=O)[S-].[Na+]
InChIKey: CTLOQNJPPBSNOP-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 181.26, ALogP 2.17, HBA 1, HBD 1, PSA 20.31, QED 0.69
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-GOTSBHOMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12
InChIKey: PWDQQZDAXPXYEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 315.35, ALogP 1.34, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(OC)c3)ncc2C(F)(F)F)c1
InChIKey: YBWXACZKNLLYFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase domain (unknown origin) by enzyme kinetic assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WCVADMMTKPDIQR-JBVQSGAQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 3888.39
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HKOQPOOHYNZDKK-PITCCTKHSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 888.04, ALogP -1.82, HBA 11, HBD 12, PSA 331.74, QED 0.03
Compound (SMILES): CCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIKey: MFAVQILVVLOCRT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Agonist activity at TrkA (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NGF by fluorescence complementation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.42, ALogP 2.87, HBA 7, HBD 1, PSA 95.32, QED 0.52
Compound (SMILES): O=C(O)c1ccc(OCc2ccc3c(c2)CCC3)cc1
InChIKey: CQVZYQRDVIYQGO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCCN(c1nc2cc(NC(N)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VIQGYPGUMPQHII-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.58, ALogP 5.53, HBA 7, HBD 3, PSA 138.85, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c(Cl)c1
InChIKey: JTGHJUAAJGYVJE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)[S-].[Na+]
InChIKey: OMKUXMFIVVUYSN-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 189.32, ALogP 2.65, HBA 1, HBD 1, PSA 20.31, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HLTLYKPFSSMNIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His-tagged full-length p120gamma expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.56, ALogP 4.65, HBA 8, HBD 1, PSA 112.53, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
InChIKey: KEWZHLXKQSXXAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.52, ALogP 3.54, HBA 6, HBD 3, PSA 108.74, QED 0.45
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(O)c1
InChIKey: WWCAAHMAKKZECY-LJWNLINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2)s1
InChIKey: IKHBDGXOKFWUEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Nc1nn(-c2ccc3cn[nH]c3c2)c2cc(-c3ccnn3Cc3ccc(Cl)cc3Cl)cnc12
InChIKey: ZTSBSKOYWGNDHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.34, ALogP 5.1, HBA 7, HBD 2, PSA 103.23, QED 0.37
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC[C@@H]23)CC1
InChIKey: USEIONJENDBBQE-KBLCWGLDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 655.56, ALogP 5.67, HBA 5, HBD 1, PSA 100.98, QED 0.33
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)N(C)C)c2)o1
InChIKey: MSEDVICEIMASIV-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.6, ALogP 2.04, HBA 7, HBD 3, PSA 149.26, QED 0.12
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccncc3)sc2n1
InChIKey: NWKOPKQTNBRZJB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.36, ALogP 3.12, HBA 5, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1
InChIKey: SZRXGLHZKIBNCX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human N-terminal GST-fused G9a (786 to 1210 residues) expressed in Escherichia coli using biotinylated H3 (1 to 21 residues) as substrate measured after 1 hr in presence of 3H-Adomet by filter binding assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.79, ALogP 6.62, HBA 8, HBD 1, PSA 65.99, QED 0.19
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc3cn(C)nc3c2)o1
InChIKey: QXIDCNSDUSRHQW-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.52, ALogP 2.68, HBA 7, HBD 3, PSA 129.7, QED 0.13
Compound (SMILES): CN1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: OKWCYSLFQVMVIB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.36, ALogP 2.29, HBA 3, HBD 0, PSA 35.91, QED 0.83
Compound (SMILES): Cn1ncc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F
InChIKey: CECZJTAXCQODAY-YYIAUSFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 457.46, ALogP 4.31, HBA 5, HBD 2, PSA 92.67, QED 0.56
Compound (SMILES): CC[C@]12CCCN(C(=O)c3cccc(Br)c3)CCc3c(n(c4ccccc34)C(=O)C1)[C@@H]2OC
InChIKey: CHODJULWLMPNCK-BDYUSTAISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Antagonist activity at human GPR119 expressed in human HEK293 cells assessed as inhibition in agonist-induced beta-arrestin 2 recruitment incubated for 30 mins followed by agonist addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 509.44, ALogP 6.01, HBA 4, HBD 0, PSA 51.54, QED 0.43
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: AVLYOEWIQRRNRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 505.61, ALogP 7.24, HBA 5, HBD 0, PSA 51.91, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5c(=O)c43)c2)[nH]1)C(C)C
InChIKey: NJOWHLVATMHCMF-XAHXWSECSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 830.94, ALogP 6.97, HBA 10, HBD 4, PSA 204.85, QED 0.08
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4c(F)ccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: HWMYTSVQLOTTGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.5, ALogP 2.81, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: BOPSVMQMLOGQBG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as decrease in ACh-induced channel currents at -60 mV holding potential by two electrode voltage clamp assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.47, ALogP 3.73, HBA 7, HBD 1, PSA 90.05, QED 0.51
Compound (SMILES): CCN1CCC(CCNC(=O)Nc2nc3ccc(Sc4nnc5ccc(-c6cccs6)nn45)cc3s2)CC1
InChIKey: TYRAWDXLPFZNOP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 564.77, ALogP 5.86, HBA 10, HBD 2, PSA 100.34, QED 0.24
Compound (SMILES): CCCC[C@H](N)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIKey: ZWCJCHLBYMDNAF-XCZPVHLTSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.65, ALogP 4.21, HBA 6, HBD 5, PSA 138.34, QED 0.13
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UHQYMJUERRCJPM-RSLIBYSRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1035.72
Compound (SMILES): Oc1ccc2c(c1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc(F)cc1Cl)CCC2
InChIKey: INIXJZYQQPVXOX-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: ITHOQDYOXKNLHE-CAPFRKAQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: UHWBIGHOUUDZJQ-KYJUHHDHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 528.78, ALogP 5.29, HBA 6, HBD 4, PSA 82.98, QED 0.16
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(C#N)cc12)c1ccc(Cl)cc1
InChIKey: CEUPOOINALBZRR-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.81, ALogP 4.03, HBA 4, HBD 2, PSA 91.8, QED 0.74
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@H](C[C@@H]1O)C2
InChIKey: IYLHBITVRJLWLH-QRTLGDNMSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of full length GST-tagged ALK5 (unknown origin) expressed in baculovirus expression system incubated for 2 mins by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: RUYMDOGBHBEVHI-BHIFYINESA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.64, ALogP 2.62, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): C[C@@H]1CN(Cc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)C[C@H](C)O1
InChIKey: CGOSJAXPXSHPEA-BETUJISGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in Trex cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 2.6 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.49, ALogP 3.81, HBA 5, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): CC(NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: GVBDKSWKGOTDLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6/GST-tagged human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(epsion-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 41.65 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.51, ALogP 3.75, HBA 7, HBD 3, PSA 104.21, QED 0.42
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: JVPMJFUBODFGNB-FWPDKWGDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membranes after 120 mins
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1786.58
Compound (SMILES): S=C1Sc2cccc(Br)c2C2=NCCN12
InChIKey: QSRDMFWIKLRMOW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC3CC3)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: CMXFWOYVQQMVBK-XVFXGUTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 471.69, ALogP 6.12, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIKey: OIDQRHGTWLIKKZ-NRFANRHFSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full length N-terminal thrombin cleavage site-fused/GST-tagged PDE2A expressed in baculovirus infected Sf9 insect cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.47, ALogP 4.18, HBA 3, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIKey: NTXACQPGPUKHBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1267.57
Compound (SMILES): Cn1cnc2c(NCCc3ccccc3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: BSQOPKHFOQKBEZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 393.9, ALogP 4.13, HBA 6, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: WVDRQWQWTYGMCQ-WMXJXTQLSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 647.85, ALogP 4.57, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HOSZYAKZPYGGQV-UYAOXDASSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.55, ALogP 3.58, HBA 6, HBD 4, PSA 149.18, QED 0.1
Compound (SMILES): CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
InChIKey: IYLZLRHLJPCJMN-KEBDBYFISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) incubated for 40 mins by ADP-glo assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.37, ALogP 3.67, HBA 4, HBD 1, PSA 70.18, QED 0.88
Compound (SMILES): CCN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: NXUBBEJNBJAHRO-BKNJMBQISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 682.63, ALogP 6.12, HBA 5, HBD 1, PSA 94.99, QED 0.29
Compound (SMILES): O=C(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2
InChIKey: FLJYXIWKPNZXTJ-LJJHVHFXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 679.63, ALogP 6.76, HBA 4, HBD 1, PSA 91.75, QED 0.28
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: PBBMLLZQUIUGIV-HKHGCAEYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 840.97, ALogP 7.07, HBA 11, HBD 1, PSA 163.84, QED 0.08
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VEFXJYXHOJJJST-XVHTWCIUSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 958.18, ALogP -1.55, HBA 13, HBD 12, PSA 340.36, QED 0.05
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human recombinant BRD3 BD1 (24 to 144 residues) by fluorescence polarization assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIKey: VRGNBSSEYVVJPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 440.55, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
InChIKey: WJKHUZSNGGHVOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE assessed as reduction in 5-thio-2-nitrobenzoate anion formation using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 418.92, ALogP 4.22, HBA 6, HBD 3, PSA 96.02, QED 0.35
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIKey: IKFIKYBIYOEDPS-RCCKNPSSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 387.51, ALogP 1.92, HBA 6, HBD 2, PSA 91.03, QED 0.6
Compound (SMILES): Cn1cc2c(nc(NCCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: RPFPWIKYZINHAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.51, ALogP 3.38, HBA 10, HBD 2, PSA 124.4, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1
InChIKey: HQXRVTFLFJNGAV-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.47, ALogP 2.72, HBA 6, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): COc1cc(C)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: PYROAPFNWWBTDK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.56, ALogP 2.58, HBA 7, HBD 3, PSA 92.51, QED 0.56
Compound (SMILES): COc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: OMHDETUKGUIRKK-JOCHJYFZSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 107.97, QED 0.21
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO
InChIKey: MTOQNLGMTJOJOF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.33, ALogP 4.53, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(O)cc(P(=O)(O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: GKYPNZRIUXBBOO-JENXBZAWSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.52, ALogP 1.88, HBA 7, HBD 6, PSA 189.39, QED 0.05
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-AREMUKBSSA-N
Target: Protein farnesyltransferase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49356
Assay: Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB0000736a FNTB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): Fc1ccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)cc1F
InChIKey: YBZAHHNJSRROLU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.32, ALogP 4.65, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=Cc1c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)ccc2ccccc12
InChIKey: NARJOJGQAMSQMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 4.4, HBA 8, HBD 0, PSA 96.45, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000703a DDR2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: OSFYUOBMIMRRQJ-SHTZXODSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 356.34, ALogP 4.02, HBA 3, HBD 1, PSA 32.5, QED 0.88
Compound (SMILES): Brc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: FTVVNLRUNUGQAH-DCJTZURGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 553.46, ALogP 6.48, HBA 7, HBD 1, PSA 77.22, QED 0.18
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at GAL4 DNA binding domain fused full-length chimeric estrogen receptor alpha (unknown origin) by FRET-based assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UNCZRYNALZQQOT-KZIIWPKASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1877.23
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)CC1
InChIKey: JTWHNXDZIKHXJN-UMSPYCQHSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 399.84, ALogP 2.85, HBA 7, HBD 3, PSA 132.25, QED 0.62
Compound (SMILES): O=c1[nH]cc(F)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: NOBDJIJWLYSJPQ-CQSZACIVSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.36, ALogP 2.2, HBA 7, HBD 3, PSA 117.69, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ncco4)c3c2)ccc1F
InChIKey: HKJPMNDKQPARAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.33, ALogP 4.19, HBA 4, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): COc1ccc(N2C(=O)C(O)=C(C(C)=O)C2C2CCCCC2)cc1
InChIKey: VDMUUPCXLAKUJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.4, ALogP 3.39, HBA 4, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(N)nc21
InChIKey: LKTMOYWRSHXEPO-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 688.44, ALogP -1.88, HBA 20, HBD 7, PSA 315.66, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: JMQZZHCYNNLNPF-SJLPKXTDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.53, ALogP 2.98, HBA 7, HBD 5, PSA 169.41, QED 0.09
Compound (SMILES): Cc1noc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)n1
InChIKey: UEVCTGRYUOKZBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.52, ALogP 3.93, HBA 8, HBD 2, PSA 125.99, QED 0.52
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4c(F)c(F)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: MSNPLCILYPRIGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 484.49, ALogP 2.95, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1
InChIKey: VCYDVXQTBGTYDR-PPBHMWLHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 410.3, ALogP 3.88, HBA 5, HBD 3, PSA 86.86, QED 0.37
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: QABQGNKUVHFGFL-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCNCC4)cc3)sc2n1
InChIKey: WWMXIUZILVRCER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(Nc4ccccc4)ccc(c23)C1=O)NO
InChIKey: HNNSHRLHFRPHCC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 3, PSA 98.74, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZPISGAMBASLHER-ASDGIDEWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 797.74, ALogP -0.22, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(NCc4ccc(C(=O)NO)cc4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ZMFSLMFEFNPUMJ-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.61, ALogP 3.84, HBA 11, HBD 5, PSA 183.87, QED 0.14