lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)c2cnc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YTQOZOQWBPGCCP-KXQOOQHDSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 545.66, ALogP 4.62, HBA 8, HBD 2, PSA 115.17, QED 0.54
Compound (SMILES): CC(C)(O)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: MMIXUSJYTSMKEI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.9, ALogP 2.87, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ANJGNBOJTZSJFK-MBQKEYIPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1683.9
Compound (SMILES): CCc1cc(N(C)C2CC2)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ZYLWXFBRUPUMCB-NDEPHWFRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 535.65, ALogP 5.54, HBA 9, HBD 1, PSA 104.21, QED 0.28
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BTENVJOTUMYNBS-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.56, ALogP 3.85, HBA 7, HBD 0, PSA 87.28, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)=O)o2)cc1
InChIKey: VLEXAUHLNJBZLL-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.29, ALogP 2.69, HBA 4, HBD 2, PSA 88.41, QED 0.85
Compound (SMILES): C[C@H](Cc1nccn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)ccn2)c1
InChIKey: HWZBNTUYZFWEFT-UZLBHIALSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.51, ALogP 2.62, HBA 6, HBD 2, PSA 100.35, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: CATIRKGFKQXSNI-XQAICKPSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 466.55, ALogP 5.37, HBA 4, HBD 2, PSA 74.79, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3cccn3Cc3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: YTZVUBCEXUKFFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 592.74, ALogP 4.9, HBA 6, HBD 1, PSA 87.78, QED 0.33
Compound (SMILES): CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: LTQHMHHEKFOBRX-XCLFUZPHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.93, ALogP 3.9, HBA 6, HBD 1, PSA 81.4, QED 0.66
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(ccnc3C3CCC3)C2=O)c1
InChIKey: CHUUMUKJTZRCIR-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.49, ALogP 3.98, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)cc(Cl)c1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
InChIKey: NFRYJRRCBMYYCW-WQIZZMQYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 557.01, ALogP 7.56, HBA 3, HBD 2, PSA 65.56, QED 0.26
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCCC3=O)cc1
InChIKey: GCVLDVYPRKMGNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 499.67, ALogP 5.42, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(C#N)c(C3CC3)n2)c1
InChIKey: JCBRGSQEYAKYFM-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 404.5, ALogP 4.06, HBA 7, HBD 1, PSA 96.49, QED 0.62
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC[C@H](O)C3)ccn2)c1
InChIKey: HOOUXEJLCVFIHQ-KXBFYZLASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 466.57, ALogP 2.91, HBA 8, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIKey: NMFLQFIFJRTHHO-HMCYMYSYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: VPAHYLNIDWFBPW-CQSZACIVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human C-terminal sEH (222 to 555 residues) expressed in Escherichia coli BL21-DE3 using PHOME as substrate assessed as reduction in 6-methoxy-2-naphthaldehyde formation incubated for 30 mins followed by substarte addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCn1cnnc1C[C@@H](C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](O)C[C@H]3C)ccn2)c1
InChIKey: AQGDJJMDZGJXPL-LZJOCLMNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 2.89, HBA 7, HBD 2, PSA 113.24, QED 0.56
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: OMISHRJQMYQPMG-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.51, ALogP 2.83, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: XGBRAHZCVPDCJI-OLDVANGTSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1029.16
Compound (SMILES): CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: KNVJMHHAXCPZHF-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzymatic Assay: Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 1968). The assay was conducted in buffer containing 50 mM Tris, 0.1% Triton X-100, 150 mM potassium chloride, 2 nM DHODH, 1 mM dihydroorotate, 0.1 mM decylubiquinone, 0.06 mM DCIP, and 2% DMSO at pH 8.0 at 32 degree Celsius. The reaction was initiated by addition of substrates. Enzyme activity was monitored kinetically by the reduction in DCIP absorbance at 600 nm. Purified recombinant human DHODH enzyme was purchased from Novus (cat. no. NBP1-98916). Other chemicals were purchased from Sigma-Aldrich. Absorbance measurements were obtained using a BMG clarion star plate-reading spectrophotometer.
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 520.84, ALogP 4.06, HBA 7, HBD 2, PSA 98.38, QED 0.46
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(N)=O
InChIKey: CBMHCGBRSLTYIH-DPNOJTNISA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at 4 times Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1267.07
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
InChIKey: CWIUDSZQDVZITQ-QFNMACOTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotin-tagged MRPEPATIAQELRRIGDEFNA from C-terminal His-tagged human BCL-2 (1` to 211 residues) expressed in Escherichia coli measured after 2 hrs by AlphaScreen assay
Measurement: Kd = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1600.47
Compound (SMILES): CNCC(C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1)c1cccc2sc(C)nc12
InChIKey: PMWOULBUGRDKIL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.65, ALogP 3.26, HBA 9, HBD 1, PSA 102.76, QED 0.4
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2F)c1
InChIKey: WNFCGNFSYKXKLF-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.42, ALogP 5.08, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC3)c12
InChIKey: GLRQFGYXMZJXAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.36, ALogP 3.31, HBA 6, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(C)cc1C)CC2=O
InChIKey: UOVKTLZRFAVJNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.43, ALogP 5.06, HBA 4, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(F)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: SWZZTNGTKTVKIT-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based direct binding assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 628.68, ALogP 1.66, HBA 8, HBD 3, PSA 162.42, QED 0.42
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4Cl)n(Cc4ccco4)c(=O)c23)C1
InChIKey: LTMFXBYXEFUFGU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 529.04, ALogP 4.39, HBA 8, HBD 1, PSA 97.44, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)N(C)CC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ATFVYDHGWRCXQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 567.65, ALogP 4.32, HBA 7, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): O=C1CCC(N2Cc3cc([C@@H]4CCCNCC4)ccc3C2=O)C(=O)N1
InChIKey: KQLVHPSDHDZTDV-ZGTOLYCTSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 1.3, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CN1CCc2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2C1
InChIKey: UPOQAMHFWOIUBB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.6, ALogP 1.32, HBA 7, HBD 1, PSA 99.62, QED 0.62
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCN(C)C5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: OMWNBKRKLVGYCB-VXSYHOTISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 507.57, ALogP 2.7, HBA 10, HBD 3, PSA 123.58, QED 0.36
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N[C@H]3CCNC3)ccn2)c1
InChIKey: KKOAPHVMUQATCR-BEFAXECRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.52, ALogP 1.9, HBA 7, HBD 3, PSA 113.83, QED 0.52
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: SZGFKMMELMVQQF-VDYROPKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 833.26, ALogP 6.95, HBA 6, HBD 3, PSA 136.28, QED 0.15
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: FQSYWYBMVONPTF-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 526.26, ALogP 5.65, HBA 4, HBD 2, PSA 64.93, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCC6)CC5)cc4)CC3)c2c1
InChIKey: XPIWAIWXHCPSLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 565.81, ALogP 6.66, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): NCCNC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: XPRFOBRHUXXIHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 505.39, ALogP 3.42, HBA 6, HBD 4, PSA 142.86, QED 0.3
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3cc(F)c5c(c3)OCCO5)C4)cccc2o1
InChIKey: HWCPXZHZFXBLIF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.52, ALogP 1.92, HBA 8, HBD 1, PSA 122.41, QED 0.52
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: WTKVNGJHSXXEQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.59, ALogP 3.62, HBA 9, HBD 3, PSA 121.51, QED 0.28
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCN(C)CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: SCIZCZIRNLHRAX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.6, ALogP 4.38, HBA 9, HBD 2, PSA 107.01, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: IOVQSRHHCJTBSI-STUJECSISA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Modulator activity at rat Nav1.2 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 134.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 3325.79
Compound (SMILES): COc1cc(C(=O)C(=Cc2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC
InChIKey: DCMWJEWVIDIZMI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.43, ALogP 4.67, HBA 7, HBD 0, PSA 83.68, QED 0.32
Compound (SMILES): O=C(O)Cn1nncc1CO[C@@H](C(=O)O)[C@@H](OCc1cnnn1CC(=O)O)C(=O)O
InChIKey: LCAHQNCWAVCGEE-VXGBXAGGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.31, ALogP -2.32, HBA 12, HBD 4, PSA 229.08, QED 0.26
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AQHAZYYKLLYPIO-DMKCZBPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): CCCc1cc(CCC)cc(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c1
InChIKey: HHDITYYLNSXWKH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP 4.55, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: JULMJMZTVWFIQX-YJBOKZPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.37, ALogP 2.94, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(O)(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: VVAXHNBBXLAUPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 731.9, ALogP 5.07, HBA 10, HBD 3, PSA 135.09, QED 0.19
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-c4c(C)[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: CQMBJOIFCUKSTM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 4.08, HBA 7, HBD 3, PSA 114.63, QED 0.4
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1F
InChIKey: DRHGLWQBMHVRRM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 451.89, ALogP 6.21, HBA 5, HBD 3, PSA 88.17, QED 0.32
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@H]2O)N(C/C=C/c2ccccc2)CC3)c1
InChIKey: YZGXFLYQBFUCHR-BHOHKKBBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.377 nM (pChEMBL 9.420000076293945)
Descriptors: MW 349.47, ALogP 3.96, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIKey: NRFWNEBUKRLYDL-BVOGOJNSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human HCC1171 cells assessed as effect on cell alkylation measured after 18 hrs by western blot analysis
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 604.69, ALogP 4.74, HBA 7, HBD 1, PSA 87.82, QED 0.29
Compound (SMILES): CN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1
InChIKey: VWRXSIAIHJZTCV-MHZLTWQESA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to IL-17A (unknown origin) measured by SPR assay
Measurement: Kd < 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 604.73, ALogP 3.63, HBA 6, HBD 3, PSA 125.43, QED 0.27
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: HWLFCAJFCMCLIQ-BPADPFCFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 507.68, ALogP 4.03, HBA 5, HBD 1, PSA 82.85, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)[nH]c1=O
InChIKey: ZELOPZASDLHZHF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 490.48, ALogP 6.3, HBA 3, HBD 2, PSA 71.19, QED 0.35
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1
InChIKey: ZFKROQGJBISIGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCCn2nncc2COC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: RPWIVWAWBQFJKH-QLBHTZGESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 918.02, ALogP -1.07, HBA 13, HBD 8, PSA 315.24, QED 0.1
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccnc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: LIKCNXUVDQCOAH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.62, ALogP 5.16, HBA 9, HBD 4, PSA 147.98, QED 0.27
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncc(N3CCOCC3)nc2c1
InChIKey: ZINMQNQKXGNWQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA peptide substrate incubated for 2 hrs by by electrophoretic mobility change analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 487.54, ALogP 2.61, HBA 10, HBD 2, PSA 104.22, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(CC)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: PTUBVGVSLKBGFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 279.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.53, ALogP 3.63, HBA 9, HBD 2, PSA 120.26, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: ZZBYZSBZSAMQGS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 706.9, ALogP 5.07, HBA 11, HBD 4, PSA 139.7, QED 0.15
Compound (SMILES): CCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: XNOYVYCAPKAUIP-BHYWQNONSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 644.69, ALogP 7.77, HBA 5, HBD 0, PSA 76.15, QED 0.19
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc1OC
InChIKey: LRIIAFNAXQSTDT-CSKARUKUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.46, ALogP 4.06, HBA 6, HBD 2, PSA 86.47, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIKey: PMGOIDPKQRWFDV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 384.78, ALogP 3.07, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): Cc1nc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: MDZDVNVGBBGHLD-RBUKOAKNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): O=C(NCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIKey: PXXDAPPRHFFSMC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: Covalent inhibition of wild type human SCP1 assessed as inhibition constant using Ac-EDLphosphoSPPSPPLPK-NH2 peptide as substrate preincubated for 0.5 to 18 hrs followed by substrate addition by malachite green reagent based assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.48, ALogP 2.2, HBA 6, HBD 2, PSA 118.64, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CCO)cc1
InChIKey: UEDHBSMZUFBJAV-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 320.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2s1
InChIKey: GYBSQPQBKFXUAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.6, ALogP 2.25, HBA 8, HBD 1, PSA 109.27, QED 0.53
Compound (SMILES): CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: SYHXQBQIUCAPNS-YSTWUKKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2609.31
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: JQBMPLUGJXSJPF-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by automated patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.39, ALogP 2.51, HBA 8, HBD 2, PSA 134.87, QED 0.64
Compound (SMILES): Cc1nnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)o1
InChIKey: JOZHKUFKFQTMSG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 435.88, ALogP 4.07, HBA 9, HBD 2, PSA 121.66, QED 0.45
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3oc(C4CCOCC4)cc(=O)c3c2)cc1
InChIKey: GNCXWEYKCYLULS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 469.6, ALogP 5.1, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): C[C@@H]1[C@@H](C)[C@@H]2CNC[C@@]23C(=O)O[C@H](C)[C@H]3[C@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIKey: RQGVWWWHJXWMBF-AJHDHPQASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.55, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.74
Compound (SMILES): COC(=O)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: LFUBVIMTRLWQNI-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.45, ALogP 0.8, HBA 6, HBD 1, PSA 96.02, QED 0.59
Compound (SMILES): CC(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2oc(C)nc12
InChIKey: WTECYUWNOIWUTQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.58, ALogP 1.93, HBA 8, HBD 1, PSA 131.28, QED 0.49
Compound (SMILES): O=c1[nH]c2sccc2c2cc(O)ccc12
InChIKey: UYVFDEFXTXVVAF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) using NAD+ as substrate incubated for 18 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.25, ALogP 2.45, HBA 3, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc3c(c2)OCO3)o1
InChIKey: SJCDSOQUOUEWGJ-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 232.19, ALogP 1.26, HBA 5, HBD 1, PSA 77.35, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: KJVIGPBHUMMVDZ-LHTDGSOCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 952.87, ALogP -3.14, HBA 14, HBD 14, PSA 442.6, QED 0.04
Compound (SMILES): Cn1c(N[C@H]2CC[C@H](O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: AZJJYZNRPSOHRZ-JOCQHMNTSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal His-tagged human MTHFD1 (1 to 306 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.34, ALogP 2.5, HBA 8, HBD 2, PSA 94.08, QED 0.63
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3c(OCC(=O)O)cccc3n2)c1
InChIKey: YAUXKRSNPQPEFT-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.52, ALogP 3.93, HBA 8, HBD 2, PSA 119.23, QED 0.38
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)N1CC(C)(C)F
InChIKey: BJPAQRHSSKRZCJ-FQHICDKESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 485.55, ALogP 5.44, HBA 3, HBD 2, PSA 59.57, QED 0.51
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(Cl)c(Cl)c1
InChIKey: XIGNJJGSVYZRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 471.38, ALogP 5, HBA 5, HBD 0, PSA 63.41, QED 0.49
Compound (SMILES): NC(=O)[C@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-FUHWJXTLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): c1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCCC3)C2)nc1
InChIKey: NPDJGFAEJDZABQ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.57, ALogP 4.71, HBA 5, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIKey: UDQOHXFSIJIQPF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 638.87, ALogP 4.27, HBA 10, HBD 1, PSA 88.9, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)n3)[nH]c12
InChIKey: RCLLYPKRFIZQIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.52, ALogP 3.01, HBA 6, HBD 3, PSA 112.24, QED 0.51