lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C#N)CC12CCN(C(=O)c1cnn(-c3nn4cccc4c(=O)[nH]3)c1C)CC2
InChIKey: XGGNMXOVRUJHNE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.46, ALogP 2.06, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1Cc1ccccc1Br
InChIKey: PUMDJZOMWDDEEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO-K1 cells by radioligand competitive binding analysis
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.24, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1C1CCCC1
InChIKey: RGZGYPDORYUTRD-KRWDZBQOSA-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 after 2 hrs by ADP-Glo assay
Measurement: IC50 = 8591 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.46, ALogP 3.24, HBA 8, HBD 1, PSA 113.72, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)c(C)c1
InChIKey: RKPYDQROJJLMAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.41, ALogP 3.3, HBA 6, HBD 0, PSA 82.17, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: FRIHLEMPYBMIFX-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Anhui/1/2005(H5N1)) Neuraminidase N1 H274Y mutant in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.17, ALogP 6.19, HBA 4, HBD 3, PSA 79.46, QED 0.24
Compound (SMILES): NNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: AJMJEKNHUHCOGZ-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 455.26, ALogP -2.35, HBA 13, HBD 8, PSA 261.42, QED 0.12
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: MYGKIYONZOUAJE-OAQYLSRUSA-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 489.59, ALogP 2.6, HBA 6, HBD 3, PSA 132.88, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BTQGUEUGZMUVNJ-WFYQZXEFSA-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 = 0.328 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3666.15
Compound (SMILES): N#CN1CCC(NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1
InChIKey: PQLWLVGEAZJHNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 1.93, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC
InChIKey: FAKQRORSGPDDIF-SILNSSARSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human recombinant 5-HT1A receptor expressed in CHOK1 cells incubated for 25 mins followed by addition of methiothepin by microbeta2 scintillation counter
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 533.46, ALogP 4.51, HBA 6, HBD 1, PSA 74.35, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: JKZMOUCDXIAMGF-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Anhui/1/2005(H5N1)) Neuraminidase N1 H274Y mutant in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.23, ALogP 6.67, HBA 5, HBD 3, PSA 79.46, QED 0.2
Compound (SMILES): Cc1c(OC(=O)CCCSSCCCC(=O)OC[C@@H]2C=C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C2)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UYDWUMXOVDVOOD-SPFYOKMPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human 12D7-MDR cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1056.43
Compound (SMILES): Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)n1
InChIKey: QMIQJOUVTUIKMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.49, ALogP 2.37, HBA 9, HBD 3, PSA 145.74, QED 0.54
Compound (SMILES): COc1ccccc1CN1CCN(CCCCCOc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: LEPYXEMBDAEDMH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nAChR (unknown origin)
Measurement: Ki = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 457.62, ALogP 5.7, HBA 4, HBD 1, PSA 40.73, QED 0.31
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIKey: HKSGVEJHRVXLRV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EGF addition by luminescence based assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 535.04, ALogP 3.63, HBA 5, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: HIODEEANJKNPJV-LTMIRXACSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells assessed as induction of Galphaq-mediated IP1 accumulation after 90 mins HTRF assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.53, ALogP 6.16, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3o2)[s+]1[O-]
InChIKey: BSWVLWMDKUQPHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 250.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 289.36, ALogP 3.74, HBA 4, HBD 0, PSA 58.2, QED 0.64
Compound (SMILES): CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIKey: IVANYIPLGFVBGR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in NR1H2 knockout human Hep3B cells co-transfected with LXRE-GFP measured after 48 hrs by LSRFortessa cell analyzer
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.58, ALogP 4.43, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1
InChIKey: DPEQMYIZBXDATE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.62, ALogP 0.66, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(F)c3)cc21
InChIKey: RNXMXSRYMNNORX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.32, ALogP 3.07, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC#Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: DMCBXVPZTFRHPU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 3.91, HBA 5, HBD 2, PSA 97.11, QED 0.55
Compound (SMILES): C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
InChIKey: UQLNFMWULDICJZ-KRWDZBQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.53, ALogP 2.77, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1cccc(-c2cccc(B(O)O)c2)c1
InChIKey: HGDNIYUGIARWGK-HSZRJFAPSA-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 489.34
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
InChIKey: RHDRMVDHQCJZDS-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.8, ALogP 2.28, HBA 4, HBD 3, PSA 98.32, QED 0.56
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin V1B receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 37562 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cc([N+](=O)[O-])ccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: CCIWMYKBCSVGGL-KBVAKVRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 466.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 618.63, ALogP 3.61, HBA 12, HBD 1, PSA 195.04, QED 0.07
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](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: GQCJLKQQKSHGDL-GSFMKTAYSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 928.06, ALogP -2.92, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): CN1CCN(c2nc(N)nc(CSc3ccccc3Cl)n2)CC1
InChIKey: HTUUHRUKYOQVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.88, ALogP 2.15, HBA 7, HBD 1, PSA 71.17, QED 0.85
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4cnc(C(F)(F)F)nc4)c3)CC2)c(N)n1
InChIKey: NUSOKJSAAFOUGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.41, ALogP 2.44, HBA 8, HBD 2, PSA 110.08, QED 0.67
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCNC(=O)C3)ncc2n1
InChIKey: ASHSIYGEBRVONJ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.66, ALogP 4.23, HBA 8, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CCCCS(=O)(=O)N[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CVYCWIYEJYWSJB-GXPAHXHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 787.99, ALogP 1.93, HBA 9, HBD 7, PSA 218.92, QED 0.12
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(O[C@@H]4COC5(CNC5)C4)cc3)sc2n1
InChIKey: VQHOZOVCMZMAFY-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) 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 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before 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 438.55, ALogP 2.67, HBA 7, HBD 3, PSA 98.5, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: FNXDYTIQYSVRMD-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 455.47, ALogP 2.15, HBA 7, HBD 1, PSA 118.72, QED 0.6
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: VXBDVTAOOICYJH-WLHGVMLRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 453.59, ALogP 2.79, HBA 8, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: VHKGMHJQUFVXHX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: VBOHPEMWKPCYQP-DMTNHVFBSA-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 642.71, ALogP 3.04, HBA 8, HBD 6, PSA 211.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: IDWPXBPPKQCBPQ-AHKAIMGBSA-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 898.08, ALogP -1.04, HBA 12, HBD 11, PSA 319.17, QED 0.05
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: YBGWJPILCGRFJW-PYDDSSFOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.6, ALogP 6.03, HBA 7, HBD 1, PSA 77.22, QED 0.22
Compound (SMILES): Cl.Cl.Cl.O=C(NC1CCc2cccnc21)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: IONYSKYCJZBRNW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 415.5, ALogP 2.4, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2O)C1=O
InChIKey: RHMYPZYXJBYMPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(NC(C)=O)[nH]1)cn2S(=O)(=O)c1ccccc1
InChIKey: ZWEQWTAQNPBEHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.46, ALogP 3.24, HBA 6, HBD 2, PSA 106.08, QED 0.53
Compound (SMILES): CSc1ccc2nc(N)sc2c1
InChIKey: GOZAEIXYKHDTMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 196.3, ALogP 2.6, HBA 4, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)cnc5[nH]4)cn3)cn2)CC1
InChIKey: SYELHBOQFOZOTM-UJKQEGAGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.93, ALogP 5.15, HBA 6, HBD 2, PSA 113.88, QED 0.41
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: RHOCPQDYVNIVHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 0.45, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: BQEDZOWUAYSDQU-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5A transfected in HEK293 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: GLIYYOHIKJVNPG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 1.03, HBA 9, HBD 2, PSA 112.09, QED 0.53
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIKey: CJYYPZJJGLDCDK-CLCOLTQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.45, ALogP 5.65, HBA 3, HBD 0, PSA 34.36, QED 0.52
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CC(F)(F)C2
InChIKey: NHIZASHNRARLRK-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.46, ALogP 3.87, HBA 7, HBD 2, PSA 102.49, QED 0.64
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: CBCOCXRADCIVRP-DMTNHVFBSA-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 760.79, ALogP 3.2, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2F)c1
InChIKey: HYSIPLFQMVCLCZ-LJQANCHMSA-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 429.49, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.16
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(F)(F)F)cc12
InChIKey: OXYHUBVDQBPAQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 279.26, ALogP 4.07, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1ccc(C(=O)NO)cc1
InChIKey: PSQAHWZVVLFQTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 490.59, ALogP 3.95, HBA 7, HBD 3, PSA 107.55, QED 0.29
Compound (SMILES): CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1ccc(OC)nc1
InChIKey: BFQMQSIBOHOPCY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 by whole cell voltage clamp assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.52, ALogP 3.51, HBA 5, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)cc1
InChIKey: ZMSMHRWTKJCWBW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.49, ALogP 3.16, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: XWVXIHGMEYLOBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.61, ALogP 5.96, HBA 6, HBD 1, PSA 76.07, QED 0.39
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCCCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: XRVHYBBFEIGUQI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bid peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 927.52, ALogP 9.08, HBA 12, HBD 5, PSA 212.13, QED 0.02
Compound (SMILES): CC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
InChIKey: PHKLPPLFTQEZFS-AUEPDCJTSA-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.32, ALogP 5.07, HBA 4, HBD 1, PSA 70.18, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YNLXSTRUMFCODL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.43, ALogP 1.77, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): NNc1nc2ccccc2c2nc(N)nn12
InChIKey: KBTBKQBREMLRON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat striatal adenosine A2A receptor using [3H]MXS-2 measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 215.22, ALogP 0.15, HBA 7, HBD 3, PSA 107.15, QED 0.39
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ncccc12
InChIKey: RFGAQANPYWTJSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.82, ALogP 5.06, HBA 4, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1S(=O)(=O)CCN(C)C
InChIKey: UZTKORAJTJRUTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 534.64, ALogP 3.85, HBA 9, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): COc1ccc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: FKLSPSFZXNNVKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding affinity to biotinylated full length human NLK expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: OSKQDPXBAVLYRS-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 507.74, ALogP 4.47, HBA 5, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21)NCc1ccc(F)cc1
InChIKey: RTZBBWUBSYPHTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1AR expressed in CHO-K1 cells assessed as reduction in NECA-induced inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.46, ALogP 3.66, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIKey: ZDPRCKUYDKWLTJ-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 301.33, ALogP 1.03, HBA 5, HBD 1, PSA 95.05, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): CC(C)Oc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: YXWKADMTDCTMNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) 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 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before 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 439.59, ALogP 3.05, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1
InChIKey: CETDPWGAGFUEEZ-JCNLHEQBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.52, ALogP 4.92, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CCOc1ccc(CNCc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: ZKUCNKYUWVUJCG-SNYZSRNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 461.61, ALogP 3.88, HBA 5, HBD 4, PSA 96.61, QED 0.35
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1
InChIKey: FNIIINBSDZOVDF-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 322.32, ALogP 2.97, HBA 5, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: XANXBCMPWPUNSZ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.62, ALogP 4.41, HBA 7, HBD 2, PSA 99.69, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIKey: HQKDEGARCINGKJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 5369 nM (pChEMBL 5.269999980926514)
Descriptors: MW 398.51, ALogP 5.62, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): O=C(NO)[C@@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: QRQKVQCDKFEWSW-QHCPKHFHSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 2.03, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 6407 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(-c5ccc(-c6cn(CCOCCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: RIOHEKHDEXVZMU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1245.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HQIKQQKBLGAORR-RJDIWARKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells assessed as decrease in angiotensin 1 cleavage to angiotensin 2 incubated for 120 mins at 298 K by UPLC-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1591.79
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)cc3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: KKGQDCQQDSZDNY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 522.36
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccccc1
InChIKey: YPAQNSPHWVXVLS-IBGZPJMESA-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 after 2 hrs by ADP-Glo assay
Measurement: IC50 = 4941 nM (pChEMBL 5.309999942779541)
Descriptors: MW 441.47, ALogP 3.17, HBA 8, HBD 1, PSA 113.72, QED 0.52
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)nc2ccccc21
InChIKey: BEJJKAFQOXMLRI-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 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 430.58, ALogP 6.21, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIKey: LZRRVSVOYBXONM-UTRSQHICSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1895.39
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 20.83 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.52, ALogP 4.66, HBA 7, HBD 0, PSA 62.46, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-AREMUKBSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000340a HTR2B
Measurement: Ki = 5254 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1Br)C(=O)O
InChIKey: IXSUZWFRISMMDR-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.46, ALogP 4.14, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)ccc2Cl)n(C)c1=O
InChIKey: CZMIMOVMBQVLSD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CNC(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: JTAIGSDMYHESQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.6, ALogP 1.46, HBA 10, HBD 3, PSA 134.42, QED 0.49
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MYJSNJIVDDYHMU-MUUNZHRXSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of recombinant human N-terminal 6xHis-tagged Bcl-w (M1 to R171) expressed in Escherichia coli using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 664.78, ALogP 5.81, HBA 9, HBD 2, PSA 130.88, QED 0.1
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCCC6)c5)CC4)cn3)nccc12
InChIKey: BSWSHYUVWCPTHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.62, ALogP 3.52, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO
InChIKey: HGEIBVWWHNNUQS-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 281.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIKey: QUXXNRQONFGFSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.56, ALogP 2.61, HBA 6, HBD 0, PSA 73.82, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(CC=C(C)C)c2)cc1
InChIKey: PTODWLIUCPDCTN-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant human AKR1C4 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 379.46, ALogP 4.23, HBA 3, HBD 2, PSA 75.63, QED 0.53