lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SFTPPASPRIXXIN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as inhibition of AKT phosphorylation at Ser473 residue incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 565.72, ALogP 4.93, HBA 8, HBD 1, PSA 112.57, QED 0.43
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of 33P-ATP incubated for 2 hrs by kinase selectivity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC
InChIKey: VRRLDXYCMAQCOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 859.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.36, ALogP -0.44, HBA 7, HBD 3, PSA 153.89, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: DSKPBLLDJJBUMD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.42, ALogP 4.13, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)c1
InChIKey: AHXBLGYPELWYKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 640.54, ALogP 5.16, HBA 10, HBD 2, PSA 157.29, QED 0.13
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: FITWOUQXXZFGAX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4, HBA 8, HBD 4, PSA 135.09, QED 0.46
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: AKLIRLGAYMDUJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 2.64, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): C[C@](O)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: FKVGABLCWNRNCT-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence of forskolin
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.11, ALogP 2.49, HBA 4, HBD 3, PSA 88.24, QED 0.53
Compound (SMILES): O=C(O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: GYEFAXGWUKGHFM-UPHRSURJSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.21, ALogP 0.16, HBA 5, HBD 3, PSA 120.35, QED 0.39
Compound (SMILES): CN(C)C(=O)C(CCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIKey: LRAXIKDADSVQMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 423.56, ALogP 4.38, HBA 3, HBD 0, PSA 47.34, QED 0.59
Compound (SMILES): O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: LEYIHWDGZYQDAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by TR-FRET based Adapta assay
Measurement: IC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 913.64, ALogP 5.57, HBA 14, HBD 3, PSA 159.04, QED 0.04
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: SPUPUJFQNOIJFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR
Measurement: IC50 = 6357 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.1, ALogP 5.96, HBA 4, HBD 3, PSA 69.81, QED 0.31
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccncc1
InChIKey: CDOHRLQKAQTCNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1cccc(Br)n1
InChIKey: POSGRZQCKOTBHE-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 454.33, ALogP 3.59, HBA 8, HBD 2, PSA 117.76, QED 0.44
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc2ccccc2c1
InChIKey: WIJVLCXKSPDTFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 452.55, ALogP 4.85, HBA 5, HBD 0, PSA 63.41, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1
InChIKey: ILXLMNLDODDHOQ-ZWKOTPCHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Biological Assay: Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL glycerol (Fischer #56-81-5) and 40 mL DMSO (reagent grade). The final wells contain 20 μg/mL aprotinin and 20 μg/mL leupeptin and 10 μM Pefabloc. Typically, receptor binding assays include radio-labeled ligands, such as 7 nM [3H]-25-hydroxycholesterol for alpha binding, 20 nM [3H]-3-[[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-N,2-dimethyl-anilino]methyl]benzoic acid for beta binding, and 6 nM [3H]-25-hydroxycholesterol for gamma binding, and 0.5 μg RORa receptor, 0.03 μg RORb receptor, or 0.13 μg RORg receptor per well. Assays are typically run in 96-well format. Competing test compounds are added at various concentrations ranging from about 0.4 nM to 25 μM. Non-specific binding is determined in the presence of 250 nM 25-hydroxycholesterol for RORa and RORg binding, 250 nM 3-[[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-N,2-dimethyl-anilino]methyl]benzoic acid for RORb binding. The sample, label and receptor solutions are combined in a 96 well assay plate (Costar 3632) and incubated overnight at room temperature, then 25 μl beads (Amersham YSi (2-5 micron) copper His-tag Spa Beads, #RPNQ0096) for a final bead concentration of 1 mg/well is added to each reaction. Plates are mixed for 30 minutes on an orbital shaker at room temperature. After an incubation of 4 hours, plates are read in a Wallac MICROBETA® counter.
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 623.72, ALogP 4.69, HBA 9, HBD 1, PSA 114.38, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: FGZBDTYJIFVMCX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.63, ALogP 5.77, HBA 8, HBD 4, PSA 135.09, QED 0.25
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cc(NS(=O)(=O)c2ccccc2)cc1CC
InChIKey: YVPUTGJWZZKXLG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.54, ALogP 3.28, HBA 4, HBD 5, PSA 123.18, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: WKJNTWXQNNBXRN-CIEVZJJWSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 657.8, ALogP 0.05, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.Cl
InChIKey: DWGKCWWWKHCVDH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIKey: AJAVGHSGEDSWLB-SRVRYNIDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.62, ALogP 5.02, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIKey: ULDFEUPLPPWJDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) measured by AlphaScreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.59, ALogP 7.17, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: KBDGEJDIHZDPHN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of human recombinant KIF18A (1 to 436) by ADP-Glo motor assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.66, ALogP 3.39, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: TZUSNKSGVUYSMK-BPOTWFKHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 650.53, ALogP 0.9, HBA 17, HBD 5, PSA 238.01, QED 0.2
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIKey: CFPUKHGFRSGVPA-GMKZXUHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 478.68, ALogP 8.44, HBA 4, HBD 1, PSA 102.01, QED 0.16
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)N[C@H](CCCCN)C(=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](Cc4cnc[nH]4)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](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=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](CC(N)=O)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: UAZZCOHRYBPQRO-UVTNKDQESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Modulator activity at rat Nav1.3 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 = 170.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 3327.84
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: NONHTXRHOREFAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of N-terminal His-tagged mouse sEH (2 to 554 residues) expressed in Escherichia coli Rosetta2 (DE3) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.56, ALogP 5.68, HBA 4, HBD 2, PSA 80.2, QED 0.28
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCCO)c2nc(N)ncc2c1
InChIKey: XUCSAZJFGJBQME-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 baculovirus expression system 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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.51
Compound (SMILES): COc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: HTTRFYNWHOXUPE-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 231.28, ALogP 2.75, HBA 3, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GREAMKHYUKBUBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.57, ALogP 4.21, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ROYPGEHCQOEDBY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 361.45, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(O)c1
InChIKey: HLNXFOVLLWEQOT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.31, ALogP 2.97, HBA 5, HBD 2, PSA 95.82, QED 0.76
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cccc1C#N
InChIKey: GAACRSYZQFEIAT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.38, ALogP 2.46, HBA 6, HBD 2, PSA 113.38, QED 0.57
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1316.1 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: PQYGXBUKYSOKJA-NRFANRHFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild-type amyloid precursor protein hAPP695 incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNc3ncnc4c3cnn4-c3ccccc3)cc2)C1
InChIKey: CULJRLFFBRSDOM-JFINJBMXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 672.86, ALogP 4.43, HBA 9, HBD 3, PSA 151.21, QED 0.2
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant PARP2 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnccn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: YQASYKFWGLBUJZ-PXXBVHOGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 619.38, ALogP -1.04, HBA 17, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): C=CCNC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: ZVYMWBOKDYWNIJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 2.64, HBA 6, HBD 4, PSA 117.27, QED 0.6
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: SYHLJLZHXZVWRS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 526.52, ALogP 3.59, HBA 6, HBD 0, PSA 58.14, QED 0.36
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: VLOQGEFMLDETDX-MQCRZNPVSA-O
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for 30 mins followed by [3H]-pitavastatin addition and measured after 2 mins by liquid scintillation analysis
Measurement: EC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 1611.95
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)cc1F
InChIKey: VFAYPWCMGURCSZ-UFWORHAWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused human PPARgamma LBD in HepG2 cells assessed as transactivation incubated for 20 hrs measured by luminometer
Measurement: EC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.33, ALogP 5.08, HBA 5, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: DYRK1B DiscoveRx kinase panel
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc(N)c1=O
InChIKey: KYNLKRBYUMMJKS-GJZGRUSLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 0.21, HBA 5, HBD 2, PSA 97.43, QED 0.78
Compound (SMILES): N/C(=N/C(=N/S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: VVSCELSGVFIXSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 567.09, ALogP 4.77, HBA 3, HBD 1, PSA 103.72, QED 0.35
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CCCC1
InChIKey: DGTHPUFVPBPNPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RUBIFOSYRVSJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.07, ALogP 2.75, HBA 5, HBD 1, PSA 112.95, QED 0.49
Compound (SMILES): C[C@@H](C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs by ELISA
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccs1
InChIKey: JUFOSYKDKSXYHX-LYYAMDBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 24.28 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C(C)=O)CC2)c2nc(N)ncc2c1
InChIKey: GFPMHEFIOGIAGK-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 baculovirus expression system 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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.49, ALogP 3.71, HBA 6, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: QIXCNXNXARCJIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: UWEJNKMEGIGAGY-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.39, ALogP 5.15, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccnn5C)c5c(N)ncnc54)c3)cc2n1
InChIKey: VAZCIDBCHRWUPK-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 < 10 nM (pChEMBL 8)
Descriptors: MW 477.53, ALogP 3.97, HBA 10, HBD 2, PSA 121.59, QED 0.37
Compound (SMILES): Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: CQBUCSOBEYHPPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 288.78, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: YOJAMANFZBEUHY-WZYWGQKZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C(CCO)C2)cc1
InChIKey: URRVQZIATPXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 770.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): Cc1cc(-n2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AZAUWYRRCDGTFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.4, ALogP 3.9, HBA 6, HBD 1, PSA 86.35, QED 0.66
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1F
InChIKey: XYVCWEWEPXYPNF-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): O=C(O)c1cnc(SCCc2ccccc2)[nH]c1=O
InChIKey: XJDNGNGXQUTGPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expressed in insect cells using H3K9(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by Alphascreen assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 276.32, ALogP 1.8, HBA 4, HBD 2, PSA 83.05, QED 0.64
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: OPECFVRNMDHMNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 553.06, ALogP 4.38, HBA 3, HBD 1, PSA 103.72, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc(C2CC2)n1
InChIKey: KZXKWROQQPFRET-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B (unknown origin) by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.46, ALogP 3.39, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)ccc1O
InChIKey: SKFATRLUVYBNSY-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 556.66, ALogP 4.61, HBA 7, HBD 3, PSA 103.37, QED 0.26
Compound (SMILES): NC(=O)[C@@H]1CC(O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: LILBAKYEAUUWIF-CGAIIQECSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.67, ALogP 0.92, HBA 11, HBD 4, PSA 188.37, QED 0.3
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIKey: CNUHIEXZNDMQEL-ABKYZYHSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494.61, ALogP 5.16, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): CCC(=O)N(CC(C)(C)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: AORIOLLAPPJVNF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.55, ALogP 4.03, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12
InChIKey: OTQFWNFLOYRPGC-QUNVVSSUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 404.46, ALogP 2.55, HBA 7, HBD 1, PSA 99.13, QED 0.33
Compound (SMILES): O=C(NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: RMDYCVFIANAQPV-ZDQKIBCQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.05, ALogP 5.95, HBA 3, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MKXAPJAJZRQNMB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.5, ALogP 3.42, HBA 8, HBD 3, PSA 127.82, QED 0.45
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: AFIJTZLVCCKWKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 568.11, ALogP 5.39, HBA 8, HBD 2, PSA 76.63, QED 0.37
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
InChIKey: PFRJTIMCBPCWPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 505.37, ALogP 4.24, HBA 7, HBD 1, PSA 95.58, QED 0.48
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2ncccc2n1
InChIKey: JQFZVOONUHIJMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabilization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.45, ALogP 4.82, HBA 5, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): Cc1nnc2c(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: RNMUWJXNHYJGEP-GJZGRUSLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.38, ALogP 0.25, HBA 7, HBD 2, PSA 118.51, QED 0.64
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: OPGKVIOIILGOMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 1, PSA 106.54, QED 0.34
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CCOCC4)cc32)CC1
InChIKey: FFJIUZWEHCMKKS-XYWHTSSQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.58, ALogP 4.49, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CC(=O)N1CCC(Nc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: MYAXOPAVZLMPET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.44, ALogP 2.53, HBA 7, HBD 2, PSA 87.97, QED 0.74
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N
InChIKey: VWSITUXKTVTAKL-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CCOc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: NNJIAXCBCLFQEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 3.34, HBA 7, HBD 1, PSA 95.58, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/CN(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: AFGXVTXVCTUMNA-CMDGGOBGSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 536.68, ALogP 2.53, HBA 10, HBD 1, PSA 114.87, QED 0.28
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1
InChIKey: JBBXRYGSCZALTN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 368.46, ALogP 2.87, HBA 5, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): COc1cc(-c2ccc(O)cc2)cc2cnc(Nc3cnn(C)c3)nc12
InChIKey: GNVJDFYURAVLOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 347.38, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
InChIKey: RVZPEXMXOYSXID-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 419.49, ALogP 3.65, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)nc1C
InChIKey: IFJZROCAFMYZDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 257.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 320.37, ALogP 1.3, HBA 5, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): O=C(NO)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
InChIKey: UIQIHYANPYDABS-SNAWJCMRSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.35, ALogP 3.88, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2
InChIKey: DCSZPCOOHYVVRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48