lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: JLZMSUCYAFTGSY-KQGICBIGSA-N
Target: CDK2/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant NanoLuc-tagged CDK2/cyclin Y expressed in human HCT116 cells at 1 uM incubated for 20 to 24 hrs by by NanoBRET assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 683.02, ALogP 4.26, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2ccccc2)S1(=O)=O
InChIKey: ILFHZCRKWQUBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 265.33, ALogP 2, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIKey: DCLSCGPJFHMCEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.62, ALogP 3.76, HBA 6, HBD 0, PSA 73.82, QED 0.46
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1
InChIKey: SDBPHDLWGUUULJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.87, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: VVKYQWBTLQUEAT-ACHIHNKUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 556.83, ALogP 6.07, HBA 6, HBD 4, PSA 82.98, QED 0.12
Compound (SMILES): C[C@H]1CCc2c(sc3nc(SCCN4CCCC4)n(N)c(=O)c23)C1
InChIKey: JWIHJQJNIKCKKN-NSHDSACASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.54, ALogP 2.48, HBA 7, HBD 1, PSA 64.15, QED 0.51
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to N-terminal His-tagged wild type human STING CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by NMR analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)ccc2=O)cc1
InChIKey: JUUOOIOGZQNKAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 343.36, ALogP 1.25, HBA 6, HBD 2, PSA 115.28, QED 0.74
Compound (SMILES): CCc1nc(Nc2ccc(CO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: WBFIKIWRZNWWTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 340.81, ALogP 3.99, HBA 5, HBD 2, PSA 70.93, QED 0.73
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3ccccc3)c2)[nH]c2ccccc21
InChIKey: UDMIRQWCOXFLHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.46, ALogP 3.54, HBA 4, HBD 2, PSA 83.27, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(C)C
InChIKey: YYDNYQBINJGHOE-XBUOIWMASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1011.19
Compound (SMILES): Cc1nc2cc(NC(=O)C3CCCN(c4cc(-n5cccn5)ncn4)C3)ccc2s1
InChIKey: YVMMSDYPZRTEQW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.51, ALogP 3.44, HBA 8, HBD 1, PSA 88.83, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1
InChIKey: BFQIOPJKPBQOPR-CIAFOILYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 425.49, ALogP 1.27, HBA 9, HBD 2, PSA 145.86, QED 0.39
Compound (SMILES): Nc1ncnn2c(-c3cccc(C(=O)N4CCCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: DASNIEKWQBUZOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.54, ALogP 3.43, HBA 8, HBD 1, PSA 103.57, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VJZLOJXUWVYZRW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production
Measurement: IC50 = 26750 nM (pChEMBL 4.570000171661377)
Descriptors: MW 397.82, ALogP 3.98, HBA 7, HBD 1, PSA 90.38, QED 0.56
Compound (SMILES): CCCCC[C@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C
InChIKey: BZWOOSQQQLYBJF-FTJWLTEJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-12p70 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 459.58, ALogP 4.81, HBA 7, HBD 3, PSA 113.02, QED 0.27
Compound (SMILES): O/N=c1\cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: YITNDIKCLAWTFT-LVZFUZTISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 287.32, ALogP 4.54, HBA 3, HBD 1, PSA 45.73, QED 0.32
Compound (SMILES): c1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIKey: SACMWQXEALUQNE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]methyl-spiperone from recombinant human D4.4 receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.45, ALogP 3.71, HBA 4, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1
InChIKey: YZYQCVPDVPXOSC-VAUABMTCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.65, ALogP 5.75, HBA 4, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
InChIKey: VBYGXNURPHQSPG-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: DFEVQPHSPAIFED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5HT7R receptor (unknown origin) assessed as forskolin-mediated cAMP accumulation preincubated for 30 mins followed by forskolin addition and measured after 30 mins by TR-FRET analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.54, ALogP 6.93, HBA 1, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccncc2)c1C
InChIKey: JSQPARPVIOODMR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged c-Met (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 429.45, ALogP 5.03, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: MYBQADLXDCDTFA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 3.75, HBA 7, HBD 1, PSA 76.31, QED 0.65
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC(C)C
InChIKey: NVCXEJIUKPNISG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human PBMC derived CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring reduction in IL-17 level after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.96, ALogP 4.11, HBA 8, HBD 1, PSA 95.18, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4cccc([N+](=O)[O-])c4)[nH]3)c2-c2ccccc2)cc1
InChIKey: SJGHUFXEZLWHPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 562.59, ALogP 3.25, HBA 11, HBD 2, PSA 192.65, QED 0.12
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CJJPIMDYJRXNIG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 466.6, ALogP 4.23, HBA 4, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LIPCUGDAKRLEOG-UKOKCHKQSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.78, ALogP 3.65, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)N2CC(CN)C2)n1
InChIKey: XRSFBZLLOZFCNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.54, ALogP 1.98, HBA 8, HBD 3, PSA 131.06, QED 0.47
Compound (SMILES): Cc1ccc(COC(=O)Nc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: WKHMETWKHWYTEE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled probe from full length human GST-tagged RIPK1 expressed in Sf9 cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 376.42, ALogP 3.42, HBA 4, HBD 3, PSA 96.11, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: DHPCPSSXSQQRAI-TVSCYSETSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 3448.01
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(O)cc2)cc1
InChIKey: YWAFKNHDMNEFPA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.43, ALogP 4.08, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WYTUTMOZSKSVPL-BPUUMJRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 933.04, ALogP -1.31, HBA 12, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIKey: OCNDXTPNHVAWBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: LAZGGTZVNAREEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1
InChIKey: IFDWOMAYPWMSHF-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Non-competitive inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells using phosphoenolpyruvate, NADH and varying uridine level by spectrophotometry based pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.52, ALogP 3.14, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: ATWUJLQUVVXFMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: YCYPGURYZPXSOG-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 611.61, ALogP 4.86, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1
InChIKey: KHCGDOSZEMWAGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using RHK-K(Ac) as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 271.28, ALogP 1.38, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(N)[nH]1)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: GJDXAYDBLVQEKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.42, ALogP 2.86, HBA 6, HBD 2, PSA 103, QED 0.58
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC[C@H]3CCCN3C2)CC1
InChIKey: QWEZIISMUXKJCH-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.93, ALogP 4.72, HBA 5, HBD 0, PSA 39.26, QED 0.53
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: VCRSZMKDANXTLP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.46, HBA 4, HBD 0, PSA 56.57, QED 0.65
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ANHUGMMASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE from rat serum by Ellman's method
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: CYCXOMOKBLOQRR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)oc3ccc(OC)cc32)c1
InChIKey: CKPNSJNSSDQXPO-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.31, ALogP 2.49, HBA 6, HBD 0, PSA 70.67, QED 0.68
Compound (SMILES): CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: ANGUVPSJNSWBFO-UHFFFAOYSA-N
Target: SCN5A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.5 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -60 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.57, ALogP 4.81, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Cl)cc1
InChIKey: HSUWPQYTIZQCMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.92, ALogP 5.08, HBA 3, HBD 3, PSA 48.98, QED 0.44
Compound (SMILES): COCCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: INIVRUBCRFFWDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.35, ALogP 1.89, HBA 6, HBD 1, PSA 104.92, QED 0.56
Compound (SMILES): Cc1ccc([Te]CC(O)COc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OENRMXPXSFNCJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449
Compound (SMILES): Clc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QYJHXPWHKSHJEM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.02, ALogP 4.72, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIKey: IADDRMVOCUHETH-UNOMPAQXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 457.49, ALogP 2.77, HBA 7, HBD 1, PSA 120.41, QED 0.6
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OYIVXUKAFPDNOB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: Inhibition of recombinant APOBEC3A (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.37, ALogP 2.6, HBA 8, HBD 2, PSA 143.77, QED 0.4
Compound (SMILES): COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: HWEGXFSUSOJEQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.52, ALogP 4.37, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(N)n2)cc1
InChIKey: FEJHYRBVVQJOGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIKey: LDKVVDVRWBVBGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Partial agonist activity at RORgammat (unknown origin) assessed as increase in FITC-labeled SRC1B2 peptide recruitment by HTRF assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.3, ALogP 5.77, HBA 5, HBD 1, PSA 72.19, QED 0.45
Compound (SMILES): CCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C
InChIKey: XZICPUZVXHICOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.53, ALogP 2.88, HBA 10, HBD 0, PSA 100.19, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: BQZWXNITEWDGCM-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1
InChIKey: HOZGBNVSHRNYKK-UMSFTDKQSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 659.1, ALogP 8.43, HBA 7, HBD 1, PSA 98.73, QED 0.17
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC
InChIKey: RQSYDHCSPKLTOH-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.42, ALogP 1.97, HBA 5, HBD 1, PSA 90.98, QED 0.61
Compound (SMILES): S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Br)cc1
InChIKey: RERMGBWFFCPWCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.37, ALogP 5.19, HBA 3, HBD 3, PSA 48.98, QED 0.4
Compound (SMILES): Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: YAWHCFISAFZXHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.58, ALogP 3.64, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1CO
InChIKey: QLUYMIVVAYRECT-GXTWGEPZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length recombinant CDK9/Cyclin T1 incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation counter method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccnnc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: NRUZSSPRYOOUFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): CCCc1nc2[nH]c(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2n1
InChIKey: OKXCVUICUUOADN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.55, ALogP 3.53, HBA 6, HBD 2, PSA 109.22, QED 0.62
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
InChIKey: FWZUODWVVQJFHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.29, HBA 3, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): C[C@@]12COc3c(-c4ccccc4)cccc3[C@@H]1CCN2
InChIKey: IVQPXBCLQHZSAY-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1NS(=O)(=O)c1cn(Cc2ccccc2)c(C)n1
InChIKey: HEYCQGPIBKDOSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.53, ALogP 3.25, HBA 7, HBD 1, PSA 95.34, QED 0.61
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: UVYADRSKNLMFSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.59, ALogP 2.78, HBA 8, HBD 2, PSA 99.27, QED 0.46
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JIISCSXXHZUICM-MOPGFXCFSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using EDANS-CO-CH2-CH2-CO-ALERMFLSFP-Dap(DABCYL)OH as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 3.39, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12Cc1ccccc1
InChIKey: CRNLVHYOIHPORM-SHUZPENHSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 610.73, ALogP 4.76, HBA 7, HBD 1, PSA 105.5, QED 0.25
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3ccc4ccccc43)CC2)CC1
InChIKey: RUVSOGDMGUPNJT-PUZFROQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 324.51, ALogP 5.49, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4C[C@@H]3CN4C(=O)CC#N)n2)cc1
InChIKey: YUJXKTRZTBIDCL-IAGOWNOFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using fluorescence labeled peptide as substrate and using ATP at its Km level by microfluidic based mobility shift assay
Measurement: IC50 > 4216 nM (pChEMBL 5.375)
Descriptors: MW 405.46, ALogP 1.67, HBA 7, HBD 2, PSA 114.25, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: XIAQAOWQYMNJJB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.55, ALogP 3.59, HBA 6, HBD 1, PSA 80.92, QED 0.62
Compound (SMILES): C#CCN(CC#C)CCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GOFLUTLYXREFIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1716.5 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.41, ALogP 1.06, HBA 4, HBD 1, PSA 72.63, QED 0.55
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)OC)c(=O)n2C
InChIKey: RYCQOHVTWIZBAD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 0.68, HBA 10, HBD 1, PSA 117.38, QED 0.44
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIKey: SCXCDZFPLWHNTB-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.43, ALogP 1.69, HBA 6, HBD 0, PSA 67.92, QED 0.83
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: WEFRCKPVMWDRAK-GOSISDBHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 552.61, ALogP 5.13, HBA 7, HBD 2, PSA 94.97, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: WZTHJWNYBIKZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in Trex cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 2.6 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.35, ALogP 3.63, HBA 6, HBD 1, PSA 95.4, QED 0.49
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3ccc(N4CCOCC4)cc3)CC1)n1cncc1-2
InChIKey: SACYRIVKHXSDPC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.52, ALogP 4.35, HBA 5, HBD 0, PSA 33.53, QED 0.63
Compound (SMILES): CN(C)CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YQHYRNLWHCPXOV-YFAHWBCYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 24 hrs by MTT assay (Rvb = 3837.57 uM)
Measurement: IC50 = 49770 nM (pChEMBL 4.300000190734863)
Descriptors: MW 591.88, ALogP 6.76, HBA 6, HBD 1, PSA 75.55, QED 0.22
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)cc4)CC3)n[nH]c2N1
InChIKey: OSYYCKSSHVNKDQ-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.38, ALogP 3.49, HBA 5, HBD 3, PSA 90.48, QED 0.63
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: SWFOYAMAGZFBGV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.25, ALogP 2.49, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCOc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ILRQQKOWIRUYNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 1.84, HBA 7, HBD 1, PSA 103.53, QED 0.83
Compound (SMILES): Cc1nn(C)cc1-c1cnc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1
InChIKey: NBNOQFSROZEDEU-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.35, ALogP 1.21, HBA 6, HBD 1, PSA 86.84, QED 0.86
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RRBXLZNOESGCKE-PFAGHSOOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 988.58, ALogP -0.52, HBA 11, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): Cc1cnc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)s1
InChIKey: QJHZANZKPYWQHQ-NSHDSACASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His6/GST-tagged human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys(epsion-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 18.51 nM (pChEMBL 7.730000019073486)
Descriptors: MW 428.54, ALogP 4.06, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1
InChIKey: BAQOPDGRUNKWLM-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MOLM13 cells assessed as reduction in HOXA9 gene expression incubated for 72 hrs by bright-glo luciferase reporter gene assay
Measurement: ED50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.97, ALogP 3.42, HBA 12, HBD 4, PSA 189.49, QED 0.23
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3ccc(-c4cccnc4)cc3)CC1)n1cncc1-2
InChIKey: VOBYOKFNTHIZRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.5, ALogP 5.57, HBA 4, HBD 0, PSA 33.95, QED 0.44
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1Nc1nccc(C)n1
InChIKey: RYOCHUAOFZQMLP-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.4, ALogP 1.82, HBA 7, HBD 2, PSA 103.17, QED 0.79