lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GRDOSKIKNBNPPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.6, ALogP 5.68, HBA 3, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): Fc1ncccc1-c1cnc2c3ccccc3nn2c1
InChIKey: ATVKANRTNFNBAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.26, ALogP 3.08, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): O=[N+]([O-])CC(c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: CHJFRJUWKRNQIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 376.84, ALogP 5.9, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1F
InChIKey: RKAGODRBTIJXGF-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.34, ALogP 2.52, HBA 3, HBD 3, PSA 79.46, QED 0.76
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cccc5[nH]4)c3n2)c1
InChIKey: DBGXGJWHWAKYJU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Cc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: QQBMTOZPIYOAAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 402.89, ALogP 4.95, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): c1ccc2cc(COc3n[nH]c4ccccc34)ccc2c1
InChIKey: LMCOXFRMYOOHTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.32, ALogP 4.3, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: MKDYTOGJVAOMKI-VQHVLOKHSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 618.85, ALogP 5.04, HBA 10, HBD 2, PSA 120.67, QED 0.22
Compound (SMILES): CN1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: ORJWJHRMGFQDPR-IRWWKPKRSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 5.93, HBA 3, HBD 2, PSA 43.7, QED 0.46
Compound (SMILES): CC1CCN(C(=O)CCN2CCCc3ccccc32)CC1
InChIKey: PIYDQIQMOSYBMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1cccc(Cn2ncc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: CYINSAOYPJZRPS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc12
InChIKey: CYLWNIWVMGBABP-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.32, ALogP 3.89, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CNS(=O)(=O)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XIFKGJBEARFSLO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.59, ALogP 3.29, HBA 6, HBD 2, PSA 112.98, QED 0.43
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c(Cl)c1
InChIKey: SPEWLNAZXQOQLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 404.32, ALogP 5.76, HBA 5, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: AVAYAPINYJTPQZ-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 472.98, ALogP 5.48, HBA 5, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: BIYJPUDTEXGYDR-JTSKRJEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Partial agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.46, ALogP 5.43, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIKey: JJHZCUMSOMYADJ-SOFGYWHQSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 8956 nM (pChEMBL 5.047999858856201)
Descriptors: MW 530.59, ALogP 2.04, HBA 11, HBD 3, PSA 139.55, QED 0.12
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cncc(F)c1
InChIKey: XGSIDUNLNBESMF-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.37, ALogP 3.09, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cc3c(cc2F)CN(CCO)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: PUJKRQNHUZYHEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 410.5, ALogP 3.46, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2CCc2ccccc21
InChIKey: BTCYIPDQTUQALX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 receptor (unknown origin)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.4, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1cc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: ZDDJLPPEIVKQGI-IPPBACCNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1461.9 nM (pChEMBL 5.829999923706055)
Descriptors: MW 506.97, ALogP 4.78, HBA 7, HBD 2, PSA 130.7, QED 0.36
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: VEPADBWHHYYHHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.82, ALogP 5.06, HBA 12, HBD 3, PSA 158.07, QED 0.14
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CCN(c2ccc(F)cn2)CC1
InChIKey: YHAKCRQNHWEDTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.45, ALogP 3.44, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)n(CC(=O)N2CCC2)c(=O)n3C)s1
InChIKey: TXJXBHIKBDZABF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.42, ALogP 2, HBA 6, HBD 0, PSA 60.13, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCN2C(=O)c1cccc(Cl)c1
InChIKey: TUOUFMZQWZOCBZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 455.34, ALogP 5.52, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: QHGKXKNQKQYSHJ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.22, ALogP 2.68, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc(-c3ccn(C)n3)cn2)n1
InChIKey: BISZAOVWUJCVAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.45, ALogP 3.36, HBA 8, HBD 2, PSA 115.44, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)cc1OC
InChIKey: FSPHIAKYOZNUQW-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 2.54, HBA 7, HBD 1, PSA 98.69, QED 0.57
Compound (SMILES): CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21
InChIKey: RPNUUULYRBUSBJ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TrkB expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.44, ALogP 4.14, HBA 7, HBD 3, PSA 127.82, QED 0.39
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(C)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: TVYPMIZJROSFKG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.34, ALogP 4.02, HBA 3, HBD 4, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIKey: NIOMHCDHWWSVMY-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 427.51, ALogP 3.25, HBA 6, HBD 2, PSA 109.44, QED 0.73
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)cc23)CC1
InChIKey: KYZBVMPQHGMXCZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.51, ALogP 3.5, HBA 6, HBD 3, PSA 102.75, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12)C1CCS(=O)(=O)CC1
InChIKey: SSIGTGMTNTUGTL-VNZMSGEBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured by ELISA
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 674.63, ALogP 4.85, HBA 6, HBD 1, PSA 110.27, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: GBPUNAJUBCBVCM-GHMZBOCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): CC(Nc1c(Cl)cnc2c(F)cc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: HPYYKZIZHQUEJJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.91, ALogP 6.02, HBA 5, HBD 2, PSA 70.93, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(C2CC2)cc1
InChIKey: XRVLRVOHCOYXQX-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.38, ALogP 1.65, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
InChIKey: SFSNVFCNLQLQLX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) by mobility shift assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 554.97, ALogP 4.14, HBA 10, HBD 4, PSA 156.18, QED 0.09
Compound (SMILES): CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C1CC1
InChIKey: RGHVGCXGMWBBJX-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.35, ALogP 2.72, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3ccccc3)cc2Cl)cc1C(C)C
InChIKey: NMHVUEGSSPRDEC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TRbeta1 CHO-K1 cells by reporter assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.36, ALogP 7.1, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NCC3CCOCC3)c2)c1)Nc1ccccc1Cl
InChIKey: LIWQYJBFPZCBRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 459.96, ALogP 4.39, HBA 6, HBD 3, PSA 97.28, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: LYWORTORILMZIS-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 562.66, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(N)=O)ccc2n1
InChIKey: NXJKCPWQVKHHLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.3, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): CC(C)(C)CC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-IZEXYCQBSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): O=C(O)c1ccc(N2CCC(F)(COCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cn1
InChIKey: WLDBXYFWYGARIZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.39, ALogP 6.14, HBA 6, HBD 1, PSA 88.69, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2[nH]cnc12
InChIKey: QKWYKBKVYQRYCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.81, ALogP 3.27, HBA 6, HBD 2, PSA 97.72, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCO)nn1
InChIKey: UFBDXVBSPNNCKN-PIBZIWMISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.49, ALogP 2.72, HBA 6, HBD 3, PSA 91.4, QED 0.76
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: IRLWLJZILYDDRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.45, ALogP 2.79, HBA 9, HBD 4, PSA 147.77, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)C(F)(F)F)C(=O)NCc1cccc2ccccc12
InChIKey: GCNJRQNHENAETI-KSSFIOAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 510.51, ALogP 2.24, HBA 5, HBD 4, PSA 125.63, QED 0.39
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3cccc(F)c3)sc12
InChIKey: FPLRAMSPEHGXJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.37, ALogP 3.67, HBA 5, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CN1CCn2nc3c(c2C1=O)CC(NCc1ccc(F)cc1)CC3
InChIKey: ZOWQRUDNKBCDRB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 328.39, ALogP 1.75, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: KYMSJJYTKTYTGI-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 531.58, ALogP 4.62, HBA 8, HBD 3, PSA 154.61, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: AIQISZUATRCXAD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.83, ALogP 3.68, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccccc2)CC1
InChIKey: HGIVSBUXSHCSJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse CD4+ T cells assessed as inhibition of differentiation into Th17 cells by measuring IL-17 production by flow cytometry
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 442.59, ALogP 2.48, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)COC(C)C)CC3)nc12
InChIKey: ONWUHYYGOVWCEU-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.48, ALogP 2.75, HBA 6, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4sccn34)n2)cc1
InChIKey: ZTXBULQXSIEEHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.63, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIKey: RZXJAMZTPODYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant 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 = 346.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.43, ALogP 2.36, HBA 7, HBD 1, PSA 116.15, QED 0.52
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: BFNMUUIDVXJGDJ-HOCLYGCPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.35, ALogP 2.38, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VMRWAGSMOLQNQI-CCVNUDIWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.94, ALogP 4.98, HBA 7, HBD 1, PSA 144.38, QED 0.22
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CSC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XXPIRXALAXPORH-YILJZHMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as reduction in N/OFQ(1-13)-NH2-induced induction of beta-arrestin2 activation pre-incubated for 15 mins before stimulation with N/OFQ(1-13)-NH2 for 15 mins by BRET assay
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1384.68
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: SECKWVXVFOVUIC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 341.31, ALogP 4.25, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Fc1ccc(CN2CCC(Cc3ccccc3)c3ccccc3C2)cc1
InChIKey: ICVDIWBRFWVFIN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.46, ALogP 5.56, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: CJLSCRVGUOMCKT-VEKPCFHGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 4330.12
Compound (SMILES): CCC(=O)c1ccc(-c2ccc(OC)c3nc(C4CC4)nn23)cc1
InChIKey: KNTZCSFYRFXAEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.38, ALogP 3.88, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(Cl)cc1Cl)CCNCC2
InChIKey: DIAIETRSPXZRRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-ketanserin from human 5-HT2B receptor by competitive radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.25, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): CCCOC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: YIOHIKSEQZUJRV-SCDBPOTISA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Binding affinity to human recombinant Nav1.6 C-terminal domain expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 90140 nM (pChEMBL 4.039999961853027)
Descriptors: MW 716.96, ALogP 4.43, HBA 8, HBD 3, PSA 160.21, QED 0.2
Compound (SMILES): CS(=O)(=O)SCCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: FEHRNGFCIUEOAX-VQHVLOKHSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubated for 0.5 to 30 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.39, ALogP 4.48, HBA 5, HBD 1, PSA 74.68, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: TUINOSWKOIECET-GIFHNTCUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 6044.01
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12.Cl
InChIKey: FWPPUDHURRAJHH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Affinity Biochemical interaction (FLIPR assay) EUB0000337aCl P2RY14
Measurement: IC50 = 4381 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.54, ALogP 7.67, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: AJGKMXXAHDHHEF-HTXNQAPBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 504.59, ALogP 6.63, HBA 4, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): CC(C)/C(=C1\C(=O)NC(=O)N1C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: PPIIYDCZTOWQRS-VXPUYCOJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.43, ALogP 3.88, HBA 3, HBD 2, PSA 82.27, QED 0.51
Compound (SMILES): COc1cc(Cl)c(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O
InChIKey: SDJRROXRYCTJJZ-IVAOSVALSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 470.92, ALogP 3.94, HBA 6, HBD 3, PSA 79.15, QED 0.53
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ccccc3c2)[nH]1
InChIKey: SIENTSAPLQGLGF-RSXGOPAZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: UAVOGQFLCIZWOK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.3, ALogP 1.81, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ncccn2)CC1
InChIKey: PBTAWANUDJJHDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 410.85, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): C[C@@H](Nc1ccnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N2CCCC2)ccc1F
InChIKey: VDBAXPLWHOAJIG-GOSISDBHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 471.58, ALogP 5.83, HBA 6, HBD 2, PSA 74.17, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: NAABYVVCZSXBRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.56, ALogP 2.69, HBA 6, HBD 4, PSA 156.69, QED 0.36
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4cn(CCN(C)C)nc4cc3C(C)(C)O)co2)ccn1
InChIKey: OVBBOHRFQUWACF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.53, ALogP 3.44, HBA 8, HBD 2, PSA 109.31, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1
InChIKey: DFAJBEHUTREYIS-FOJUAHGCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 706.85, ALogP 5.79, HBA 8, HBD 3, PSA 140.96, QED 0.09
Compound (SMILES): COc1nc(C)ccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: SZSGAERWLCURJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4[nH]cnc4c3)oc12
InChIKey: BAMQOYAAMFNIHD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 402.41, ALogP 4.52, HBA 6, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: GZPZODMRVSFNMX-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 351.88, ALogP 5.48, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: LONPHXLHCZVJRR-XBXARRHUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.3, ALogP 3.35, HBA 5, HBD 1, PSA 102.45, QED 0.34
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
InChIKey: JHOCOFJBWLHCTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): CN1C(=O)c2c(F)ccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: ZUMVFUXUAZHFMC-XYPYZODXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measured after 20 hrs by magnetic beads technique based assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.38, ALogP 3.46, HBA 5, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cc(F)cc(F)c1
InChIKey: XSLJTXQUSXGEKD-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.38, ALogP 3.84, HBA 7, HBD 2, PSA 104.92, QED 0.53
Compound (SMILES): Cc1cn([C@H](C)[C@@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-JFGNBEQYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): O=C(Cc1cc2ccccc2[nH]1)NCc1cn(-c2ccc(O)cc2)nn1
InChIKey: BVCFYASIRLICKS-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 347.38, ALogP 2.31, HBA 5, HBD 3, PSA 95.83, QED 0.52
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1cccs1
InChIKey: IWLOXSUFFLVQCV-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 2.95, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(C)(C)C)C2)n1
InChIKey: CGSPTCARSREFEK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.47, ALogP 3.69, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJFWWJRENUZMKT-DOXZELHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1112.26
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CCC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: DYNXSJAPVULPQJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 686.86, ALogP 7.14, HBA 8, HBD 2, PSA 128.17, QED 0.15
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)c(F)c2)nn1)c1cc2ccccc2[nH]1
InChIKey: OMRZIIIHHRUMTI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxylic acid from C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by probe addition and measured after 10 mins by fluorescence assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.34, ALogP 2.52, HBA 5, HBD 3, PSA 95.83, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: XYRNALHTDPFFOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.26, ALogP 2.28, HBA 7, HBD 1, PSA 85.96, QED 0.78
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
InChIKey: XYAHBHZJIAGSEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 610.67, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CN1CCOCC1)C(=O)NCc1cccc2ccccc12
InChIKey: IFSHPYDBGCJZAJ-CVDCTZTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 41080 nM (pChEMBL 4.389999866485596)
Descriptors: MW 541.65, ALogP 1.01, HBA 7, HBD 4, PSA 138.1, QED 0.31