lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: KEFIQUWUOCPCAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 574.51, ALogP 8.66, HBA 4, HBD 1, PSA 42.74, QED 0.18
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: QODUOXJBXDHDHN-QFWOEDSFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 5793 nM (pChEMBL 5.239999771118164)
Descriptors: MW 619.73, ALogP 6.75, HBA 9, HBD 2, PSA 122.98, QED 0.19
Compound (SMILES): C[C@@H](COCCC(=O)N1CCC2(CCN(c3ncc(C(=O)NO)cn3)C2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: AEOLBQARHQIBTL-XLEXHMCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 554.53, ALogP 1.03, HBA 10, HBD 4, PSA 165.67, QED 0.2
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-NRFANRHFSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): CCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: GBPRHUHCZVADPX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 235.33, ALogP 1.79, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): Cc1ccc(CN2Cc3ccc(O)c(O)c3C2=O)cc1
InChIKey: OYNWJOURHRIIPN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 269.3, ALogP 2.56, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: QIIAUGGAFMGWNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCOCC2)CC1
InChIKey: PYHRNXAACBOPCP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 397.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.59, ALogP 4.75, HBA 7, HBD 0, PSA 76.11, QED 0.35
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c2ncn(C)c2n1
InChIKey: KVJYMIYOBIVPHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 470.49, ALogP 2.95, HBA 10, HBD 1, PSA 131.08, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: MMHVNQAUKBHQHG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 533.66, ALogP 6.19, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): CC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: AWKSRJLNZWGCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 293.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): Cl.O=C(Cc1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KJHZQTABHNTSFF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 3525 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.51, ALogP 4.56, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JUASDJMEXFDEHC-LEWJYISDSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(thiazol-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from mouse His-tagged CHI3L1 incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.94, ALogP 3.01, HBA 5, HBD 1, PSA 48.83, QED 0.83
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(=O)oc12
InChIKey: QOKVMKKALUZDIV-ZMOGYAJESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.48, ALogP 5.06, HBA 9, HBD 1, PSA 119.86, QED 0.18
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: RJXNSLWFGPYLAU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 523.77, ALogP 8.97, HBA 4, HBD 3, PSA 79.62, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: NGQJBMSAHWPWEI-PPXSFBEHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 52.26 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3891.33
Compound (SMILES): Cc1ccc(C(=O)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MKXQLQOVAIKOTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)cc1
InChIKey: XXKPLGQQOMFXCH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIKey: IXXUGBPAQOKGTM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.34, ALogP 2.42, HBA 5, HBD 2, PSA 95.78, QED 0.8
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CLRIOMZLSLAWHG-WBCKFURZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 862.07, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-IOLMNHQTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): CCCNNC(=O)CCCCNC(=O)/C=C/c1cccnc1
InChIKey: DAWMVKMNSDXVNL-CMDGGOBGSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.39, ALogP 1.41, HBA 4, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS2 catalytic domain (564 to 1043 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS2 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): CN(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: PTNFJBUKNHJEPL-RWYGWLOXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.05, ALogP 7.87, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O)[C@@H](C)CC)C(=O)O
InChIKey: GNDDPHBNDGKNKB-OVELHQAISA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 663.88, ALogP 2.26, HBA 7, HBD 6, PSA 182.8, QED 0.1
Compound (SMILES): O=C(CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NCc1ccccc1
InChIKey: DPMNMEXKPODRQY-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin)
Measurement: IC50 = 1716.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 421.43, ALogP 1.42, HBA 6, HBD 3, PSA 155.71, QED 0.39
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)C1
InChIKey: WCADNSJQHAGKBX-HXUWFJFHSA-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 patch clamp analysis
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZTZVSJUJOHEBFJ-DZUOILHNSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 720.9, ALogP 2.55, HBA 9, HBD 7, PSA 217.49, QED 0.07
Compound (SMILES): CN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: IPQWNMYTXBPMAT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.54, ALogP 2.94, HBA 6, HBD 2, PSA 77.81, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: SOQPPTRKIZLQFU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3563 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.48, ALogP 3.9, HBA 6, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCc4ccccn4)n(C)n3)n2)c1
InChIKey: STLHAEMNZHIXLG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 6561 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.49, ALogP 3.56, HBA 7, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): CN(c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1)C(C1CC1)C(F)(F)F
InChIKey: DOMVMISAWONYOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.39, ALogP 2.86, HBA 8, HBD 2, PSA 97.78, QED 0.69
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)C1
InChIKey: VQBHHVIUAXNAOC-JOCHJYFZSA-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 patch clamp analysis
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): Nc1nc(-c2cccs2)nc2[nH]c(-c3cccs3)nc12
InChIKey: YLJZJILCUFFMCQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 299.38, ALogP 3.39, HBA 6, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CC1(c2ccccc2)CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: GEKHBHVHWBDNKI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 786.91, ALogP 8.4, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: VTTOWVAZFZVQQO-OUDXUNEISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 42.17 nM (pChEMBL 7.380000114440918)
Descriptors: MW 554.61, ALogP 4.44, HBA 9, HBD 3, PSA 138.8, QED 0.26
Compound (SMILES): O=C1CN2c3c(cccc3[C@H]3CN(CCCOc4ccc(F)cc4)CC[C@H]32)N1
InChIKey: MXIJXDUPULMKIE-UYAOXDASSA-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 assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2[nH]1
InChIKey: CUXKGZJSDUHGOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(N(C)[C@H]3CC[C@H](C#N)CC3)nc21
InChIKey: WLDUMAVUYDEPLO-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.46, ALogP 2.6, HBA 9, HBD 2, PSA 121.57, QED 0.71
Compound (SMILES): Cc1cc(C#N)ncc1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: UEQMNZLWTUTJFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.42, ALogP 2.43, HBA 10, HBD 2, PSA 134.46, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: COVOAONOMYHKDP-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Agonist activity at rat CTR expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 37.16 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3942.42
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: GFTVDKFRDANWES-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(Cl)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: HZJTYICHFKEZPB-GAQYGLQYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 554.1, ALogP 3.73, HBA 8, HBD 4, PSA 120.51, QED 0.42
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: XVOOVVYKXMMPBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.44
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CCN2
InChIKey: RVMVPBZDKHOVRJ-HYXAFXHYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 368.44, ALogP 2.69, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: USZDDOBUMPPACY-GFCCVEGCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK
Measurement: IC50 = 4953.5 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.48, ALogP 2.01, HBA 8, HBD 1, PSA 106, QED 0.55
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: OEPHIGZQKQVXNN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from monoclonal KOR (unknown origin) expressed in HEK cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.67, ALogP 5.27, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: PVIKVYLLQSTRCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: POSZZZFFLNLQCL-UHFFFAOYSA-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 patch clamp analysis
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 465.56, ALogP 4.98, HBA 6, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): Cl.N#Cc1ccc(-c2nnn(Cc3cccc(CNC(=O)CN)c3)n2)cc1
InChIKey: IVRHUYKHUGZJRG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 120 mins by UV-HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 347.38, ALogP 0.83, HBA 7, HBD 2, PSA 122.51, QED 0.68
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cc[nH]n3)cnc3[nH]ccc23)CC1
InChIKey: MPXOXBLMHVCHQN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: HHDHCTMABDJIAY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.63, ALogP 6.51, HBA 6, HBD 4, PSA 109.14, QED 0.17
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BIFMDHUVYGGFCU-GHOSXJJBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC2 (1 to 488 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 646.63, ALogP 2.23, HBA 11, HBD 4, PSA 174.9, QED 0.09
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5ccc(OC)cc5oc4=O)cs3)c(=O)oc12
InChIKey: CABSZTHBCGIJHC-CCVNUDIWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.54, ALogP 5.27, HBA 10, HBD 1, PSA 116.16, QED 0.18
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc2oc3ccccc3c12
InChIKey: WPSXNXIWEUSCHP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.18, ALogP 3.81, HBA 2, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccn2)cc1
InChIKey: UNFDJHFGKZUZCU-ZHACJKMWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(O)c2)n1
InChIKey: KCTPHIOYWMANBF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 290.32, ALogP 1.02, HBA 7, HBD 4, PSA 99.53, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(N[C@@H]4CCNC4)c3n2)cn1
InChIKey: JAJSIWPSPROYAQ-GFCCVEGCSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human MINK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 3.48, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)CCC3)cc1
InChIKey: ZDXQXBYRSSKFPO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorescent peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 3.33, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: BMFNHABDCVOAHO-HNNXBMFYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.48, ALogP 2.74, HBA 7, HBD 3, PSA 104.96, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JHBMFEYJXZTCEA-FXIKPESISA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1780.05
Compound (SMILES): Nc1cccc(C(=O)Nc2cccc(NC(=O)CO)c2)c1
InChIKey: ZUYJLZNGQZIENF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.45, HBA 4, HBD 4, PSA 104.45, QED 0.64
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIKey: GNZBSFZSEVABTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Mus musculus
UniProt: O54689
Assay: Antagonist activity at CCR6 in C57BL/6J mouse whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 40 mins followed by CCL20 addition and measured after 40 mins by flow cytometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.46, ALogP 3.77, HBA 5, HBD 1, PSA 48.83, QED 0.8
Compound (SMILES): Nc1nc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
InChIKey: KFPSHECGQIXYEL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.37, ALogP 1.66, HBA 7, HBD 4, PSA 169.32, QED 0.39
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: OSPVLGGLXZVWMS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
InChIKey: ZRIDICSQDPQVEH-UHFFFAOYSA-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 patch clamp analysis
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.5, ALogP 4.37, HBA 6, HBD 1, PSA 89.66, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(C)c(C)c1O
InChIKey: ALFPTVYCOSMDFS-UHFFFAOYSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Inhibition of GPER1 (unknown origin)
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.83, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: QSCNEPJIZHYDFO-NTCAYCPXSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.55, ALogP 5.66, HBA 5, HBD 3, PSA 80.04, QED 0.26
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3o2)cc1
InChIKey: VPVUXXFIUQSMGS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.39, ALogP 2.4, HBA 5, HBD 3, PSA 96.26, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: CVHOFKDUBKHCEG-OJVAIYOMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR2 expressed in CHO cell membrane incubated for 1 hr by Topcount counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 955.21, ALogP 3.76, HBA 9, HBD 6, PSA 220.5, QED 0.08
Compound (SMILES): C=CS(=O)(=O)NCCn1cc(-c2ncnc3cc(OC)c(OC)cc23)c(-c2cccc(OC)c2)n1
InChIKey: CNIYGLSAPQPUEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.56, ALogP 3.25, HBA 9, HBD 1, PSA 117.46, QED 0.36
Compound (SMILES): CC(=O)NCCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: SDRJINFTNMMSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.29, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnc5[nH]ccc5c4)cc3)cc2)n1
InChIKey: ATTQQXUBQXXJTH-CCLHPLFOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 561.65, ALogP 6.43, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): CCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)c3[nH]c(=O)n(-c4cccnc4OC)c3n2)cn1
InChIKey: GUMHZCBUHIIKRC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using acetylated luminogenic substrate incubated for 10 mins by ultra-glo recombinant firefly luciferase based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.54, ALogP 2.02, HBA 11, HBD 4, PSA 186.24, QED 0.15
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PIYDBRKFQAMHCU-LVTIVQEQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 775.93, ALogP 1.45, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C1CCCCC1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: CJDAPCDGESTEPR-XCZPVHLTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.17, ALogP 5.16, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCCN(C)C)n(C)n3)n2)c1
InChIKey: JDBAXBRLMKZVSV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.52, ALogP 2.92, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(OC(C3CC3)C(F)(F)F)nc21
InChIKey: BUQPRNWSUGYOIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.35, ALogP 2.8, HBA 8, HBD 2, PSA 103.77, QED 0.7
Compound (SMILES): CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(N)=O)CCC(CC)C4)c2C(N)=O)C1
InChIKey: SEZSJALNCORZIQ-UHFFFAOYSA-N
Target: AH receptor-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00170
Assay: Inhibition of GST-tagged human AIP expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.74, ALogP 4.78, HBA 6, HBD 4, PSA 144.38, QED 0.34
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCC5)ccn4)c3)cc21
InChIKey: UVSZGHBPMOAFSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 427.51, ALogP 4.45, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): O=c1c(Oc2ccc(I)cc2)coc2cc(O)ccc12
InChIKey: XXZKJJYWINSUMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced wild type rat mGlu7 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 at 1 uM
Measurement: EC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 380.14, ALogP 3.9, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HACHAZUTKARURX-MOGUQRPFSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 2038.42
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cncs1)OC2
InChIKey: DQVDXXLRESFSRM-ZYRCWTSVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate preincubated for 5 min followed by NADPH addition and measured after 15 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.57, ALogP 2.86, HBA 7, HBD 2, PSA 88.88, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: RXNGLDYXFDNFEX-JWDRSOGYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2225.56
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4ccsc4)c3c2)c1
InChIKey: VEZMWMSMHXKTFY-FQEVSTJZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.55, ALogP 4.84, HBA 5, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): FC(F)c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: YRFOQHHFWYWAST-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) by ADP-Glo chemiluminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 494.18, ALogP 4.26, HBA 5, HBD 1, PSA 42.32, QED 0.69
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)c1nc(C(=O)Nc2ccc(O)cc2)cs1
InChIKey: UKTIJZJOHLGMQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Antagonist activity at mouse TRPC6 stably expressed in HEK293 cells inhibition of calcium influx by calcium fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.52, ALogP 4.22, HBA 6, HBD 3, PSA 91.48, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: QDNZBBCPCDEYQT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 5581 nM (pChEMBL 5.25)
Descriptors: MW 421.55, ALogP 3.31, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CN(C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: JCUWWLFQYPMDMI-WIOPSUGQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 618.56, ALogP 5.42, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)c1cc2ccccc2oc1=O
InChIKey: SUDHZNHUHNIFIK-SXGWCWSVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.43, ALogP 3.77, HBA 7, HBD 0, PSA 84.66, QED 0.38
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#C[C@@](C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CCCN2
InChIKey: PFBFUNWWEQQNQB-XQRVVYSFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.47, ALogP 3.08, HBA 7, HBD 4, PSA 114.19, QED 0.47