lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JUOCWTQSYVBWKV-XFRAEFFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1061.2
Compound (SMILES): Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C
InChIKey: PETCZXAONWLUFT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 512.54, ALogP 5.38, HBA 6, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N(CC(=O)O)CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: YEDIUVJCFVQHFT-DHIUTWEWSA-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 632.67, ALogP 2.58, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): Cn1cnc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)c1
InChIKey: RXCMLFMTRSPDPU-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 499.96, ALogP 3.91, HBA 6, HBD 1, PSA 97.19, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(C(N)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: FTNNHQLCLIHUGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.42, ALogP 3.43, HBA 5, HBD 3, PSA 109.49, QED 0.54
Compound (SMILES): Cc1sc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccn1
InChIKey: JZYPUDRSOTYKNN-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.53, ALogP 2.42, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): CCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PPSSTCSZVRFORP-DXKOXGKDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.45, ALogP 1.64, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCC2)CC1
InChIKey: GSDYVXNFXDPEEM-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 329.4, ALogP 1.68, HBA 5, HBD 0, PSA 58.69, QED 0.86
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1CC[C@@H](C1)C2
InChIKey: MGGWCEORURZIFG-GXSJLCMTSA-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 339.42, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4C[C@@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: PGNNVAYXCHBCOZ-HDICACEKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 7851 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.49, ALogP 2.17, HBA 6, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: WOCRMWFAXDVFSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 235.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.37, ALogP 1.93, HBA 7, HBD 0, PSA 119.18, QED 0.58
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(NC4CNC4)cc3F)sc2n1
InChIKey: CEKSHSCNZVRSLO-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 417.49, ALogP 2.82, HBA 6, HBD 4, PSA 92.07, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: VIPGDRKEADGMFI-NSOVKSMOSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 6122 nM (pChEMBL 5.210000038146973)
Descriptors: MW 650.76, ALogP 4.1, HBA 8, HBD 6, PSA 187.97, QED 0.05
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl
InChIKey: UNSHMXUHOHBLIQ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Aspartate transaminase assay (GOT1)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.81, ALogP 5.45, HBA 4, HBD 1, PSA 64.09, QED 0.45
Compound (SMILES): O=c1[nH]/c(=N/OCc2ccc(C(F)(F)F)cc2)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
InChIKey: WHOLNPIFCSITAA-SQWLQELKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 559.33, ALogP 1.21, HBA 9, HBD 5, PSA 192.9, QED 0.22
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)COc3ccccc32)c1
InChIKey: DWBSLGMSNVKXIQ-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.31, ALogP 2.3, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): COc1cccc(-c2cc(=S)c3ccc4ccccc4c3o2)c1
InChIKey: OKRNWWFCOXQENH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 304.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.4, ALogP 5.99, HBA 3, HBD 0, PSA 22.37, QED 0.33
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCCC5)nn34)cc2s1
InChIKey: JYWIJVKMDHZVFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 554.7, ALogP 4.05, HBA 11, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)cc2C(=O)N1Cc1cccc(C)n1
InChIKey: CZSJKHCGJOLSDZ-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.55, ALogP 3.11, HBA 9, HBD 1, PSA 102.99, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(=O)NCc1ccccc1
InChIKey: RSOWIFAFJKVGTQ-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 12430 nM (pChEMBL 4.909999847412109)
Descriptors: MW 545.64, ALogP 3.65, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: CKHCRDBKFLEBMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1OC(C)=O
InChIKey: MJMQPFPRJQOZQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 338.32, ALogP 3.31, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)SCCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: UJKGYYPNUCRQFO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.6, ALogP 5.31, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CN(C)c1ccc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCCC3)cc2n1
InChIKey: AHYTYKPDDJPJKK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.5, ALogP 3.59, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): CCOC(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1
InChIKey: NDVDBJIRXMBDOD-VGOFMYFVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): NC(=S)NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: IJNYRONYFPZPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 417.48, ALogP 0.06, HBA 7, HBD 4, PSA 158.02, QED 0.34
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(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IFELUJVLOCAXCD-MKFDRYHQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 1837.12
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(OC)cc2)c1
InChIKey: ZXAGRJXMUOJKIT-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 441.53, ALogP 3.21, HBA 5, HBD 3, PSA 107.97, QED 0.15
Compound (SMILES): CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(O)=C(C(C)=O)C3=O)c(O)c(C(=O)CCC)c2O)c1O
InChIKey: SEMUQEMWTSGBEN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013 (H7N9) neuraminidase expressed by HEK293 cells incubated for 1 hr using 4-MU-NANA substrate by spectrofluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 820.84, ALogP 6.21, HBA 16, HBD 10, PSA 304.72, QED 0.07
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCC(=O)NO
InChIKey: KMUARRHNDZYKBX-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.54, ALogP 2.92, HBA 7, HBD 3, PSA 107.55, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QWZGBAYTASHMOI-ROUUACIJSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.48, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.53
Compound (SMILES): COc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: JLDHKWRQWBBSLH-QAVRJCAVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.55, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(CO)c4)C3)cc2oc1=O
InChIKey: JFAXGIYNMLALLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)OCc2ccccc23)nc2c1CCCC2
InChIKey: QAPCSHKKOSUOHO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.42, ALogP 2.67, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ncccc3F)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: CZQVILLTDQTXSF-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 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCCCC1
InChIKey: DQZNLVQWAVTPGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.83, ALogP 4.44, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1
InChIKey: XQQZNYFJATXWON-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 341.46, ALogP 2.4, HBA 5, HBD 2, PSA 73.74, QED 0.72
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)Cc1ccc(-c2ccccc2)o1
InChIKey: JTENRKUQAXBDKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 330.43, ALogP 5.1, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCCCN3CCCCC3)ccc12
InChIKey: FMVIQDVJIXWGIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.67, ALogP 5.97, HBA 6, HBD 0, PSA 55.15, QED 0.3
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: ABJDGWXKAMVWGP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length HDAC3 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.52, ALogP 2.37, HBA 9, HBD 3, PSA 131.42, QED 0.2
Compound (SMILES): Cn1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: XYDCOTYCNVYKFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 20410 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.41, ALogP 2.47, HBA 5, HBD 2, PSA 93.09, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: MKDOWBNPCPRMNI-YYADALCUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 771.1, ALogP 11.08, HBA 6, HBD 1, PSA 62.24, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[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]cnc21
InChIKey: KHPSNOLQNDOWJF-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 659.4, ALogP -1.92, HBA 19, HBD 6, PSA 303.63, QED 0.13
Compound (SMILES): CC#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
InChIKey: BXJAJCQUQYZMSO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.45, ALogP 4.51, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)cs1
InChIKey: DNEQUSLFWXCBKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Nc1nc2c(O)cc(C(=O)NCc3ccccc3)cc2s1
InChIKey: PQDIWICGAHOKHX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 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 299.36, ALogP 2.51, HBA 5, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1
InChIKey: KCBCGZCZHKEUPT-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.43, ALogP 3.3, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]3)c(O)cc2Br)C1=O
InChIKey: YWVYZSJAZXDCMQ-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 410.25, ALogP 3.12, HBA 6, HBD 2, PSA 95.52, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1cccc(F)c1.Cl
InChIKey: WTSLCIOBJKGJPX-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.44, ALogP 3.31, HBA 6, HBD 2, PSA 103, QED 0.55
Compound (SMILES): Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2nc1C
InChIKey: HXMRTOSZJVHGPZ-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 409.56, ALogP 2.88, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
InChIKey: DNGZBWVQLFNTRT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Selectivity interaction (Glucose transporter panel (CellTiter-Glo® Luminescent Cell Viability Assay, Promega)) EUB0000251b SLC2A4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.52, ALogP 5.59, HBA 5, HBD 2, PSA 102.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: PBGUTRFSSRMELI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 138.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 488.74, ALogP 3.87, HBA 7, HBD 4, PSA 151.99, QED 0.43
Compound (SMILES): CN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: OXGZLSPENSAVKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 602.82, ALogP 5.94, HBA 6, HBD 4, PSA 105.14, QED 0.09
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: BTIIUKSFWMYFNV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.52, ALogP 4.06, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UVJRLKOOCWTBPV-AKIFATBCSA-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 646.69, ALogP 3.02, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IYOHGXCGTXESDA-FDUGRPNJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 943.16, ALogP 8.93, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: UGKYSTLSSKLXJO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 573.47, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): Cc1cccc(C)c1N1C(=O)[C@H](CO)NC2(CCN(C)CC2)C1=O
InChIKey: GEALIVCGHVSQSW-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]Pentazocine from guinea pig sigma-1 receptor by radioligand binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.42, ALogP 0.59, HBA 5, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCCN12
InChIKey: ZRBHOXHGCHVHRQ-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 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: CFLOHSRSKUHJDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.54, ALogP 4.67, HBA 5, HBD 3, PSA 96.35, QED 0.39
Compound (SMILES): CCC(CC)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: HMFKVZFDBCKKGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 4.75, HBA 5, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: JEESDCKVMQTTMP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cccc(OC)c3)CC2)cc1
InChIKey: BOZKQWIJJRYLLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1
InChIKey: QGNDVASWIHEXCL-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to human MLLT1 by isothermal titration calorimetry
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CCC(c1ccccc1)N(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: ORTXFBYCNLCMDW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.98, ALogP 5.18, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: QZUWXMXRQHXTOB-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.51, ALogP 2.7, HBA 6, HBD 2, PSA 90.46, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
InChIKey: PUZNQYGJYZGRFA-BYAIKGAQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 residues) expressed in Escherichia coli incubated for 2 hrs after 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 660.66, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UTPGMPYBGVLNFC-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 837.86, ALogP 8.44, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): CCCc1cc(=O)n2ncc(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZFIAWOSBJOFQQD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1784 nM (pChEMBL 5.75)
Descriptors: MW 287.75, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CCc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: DMAHZJXXIJIIBB-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 771.92, ALogP 2.14, HBA 8, HBD 4, PSA 186.56, QED 0.31
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)C1C1CCCCC1
InChIKey: MEKUTHVEROQRGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.4, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cc1cc(Cl)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: UZUKCLSKNGVHBH-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 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QFAMIFGKRGUSHP-IFUPQEAVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 490.05, ALogP 5.13, HBA 4, HBD 4, PSA 95.83, QED 0.25
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc4[nH]ncc34)nc(OC3CCCNC3)nc12
InChIKey: YUPKNRGPZOEEQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 406.49, ALogP 2.87, HBA 8, HBD 3, PSA 105.05, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)s1
InChIKey: XEGCTMBFPUZGGV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: RSTIJUIBDSTMMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 363.47, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: JQSNCBSBHBARKY-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 3 mins by UV-HPLC analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 512.72, ALogP 5.52, HBA 4, HBD 4, PSA 91.49, QED 0.17
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2nc3ccccc3o2)cc1
InChIKey: ZWJASUOCICKQSR-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 5.88, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccccc2)n1
InChIKey: WVUNXAMHZFCUJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.48, ALogP 1.97, HBA 8, HBD 4, PSA 155.23, QED 0.46
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1
InChIKey: WHMLPNFMBZYKCE-VFQJFNODSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 956.21, ALogP -0.94, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: MOOTZKDQBFJRFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 387.43, ALogP 1.45, HBA 7, HBD 4, PSA 158.02, QED 0.53
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)n1)[C@@H](CC)N(O)C=O
InChIKey: KFBDQIOTPLUBLR-DCEDVJGZSA-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 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1
InChIKey: ALKXNIXXISSQFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cell membranes measured after 30 mins
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(COc2ccc(Br)cc2)(C(=O)O)C1
InChIKey: KBYIQQODUSXDFL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000342a HRH4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.22, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: PEZNRHPWKBCSLM-JUERFOTFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 693.53, ALogP 7.28, HBA 5, HBD 3, PSA 70.95, QED 0.16