lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: UIGNLOIMCOMSJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 277.32, ALogP 0.86, HBA 5, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): O=C(CCCCN1C(=O)[C@@H](CS)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: YLILLKZMOQFEPM-QGZVFWFLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.5, ALogP 2.84, HBA 5, HBD 3, PSA 82, QED 0.29
Compound (SMILES): O=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43
InChIKey: XFSGWRONALENOC-WIEULXQHSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 1.62, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1nc(N(C(=O)Cc2ccc(-c3ccccc3)cc2)C2CC2)sc1S(N)(=O)=O
InChIKey: ZONNYLPARVFBKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.55, ALogP 3.5, HBA 5, HBD 1, PSA 93.36, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LPUSOZUCMJWCPC-JMBCSMCCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)n1
InChIKey: PTVWNEXMHLTTCL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.37, ALogP 3.28, HBA 6, HBD 2, PSA 95.21, QED 0.6
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: OXSDTRSIBXBIJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.79, ALogP 4.86, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Br)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: YPPAKQGJYNSQBP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 535.4, ALogP 3.4, HBA 8, HBD 3, PSA 148.4, QED 0.34
Compound (SMILES): O=C1CCc2cc3cc(c2N1CCCN1CCOCC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: JJAULVYQLOLUDN-DRYSHGSZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 624.14, ALogP 3.03, HBA 11, HBD 2, PSA 116.93, QED 0.41
Compound (SMILES): Cc1ccc(-c2ncc(OC[C@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: IQVDLEXWAPYWDT-IBGZPJMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.47, ALogP 4.58, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Cc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: MMVNBNVFIIGGPC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: QCXVUWZBKUVOCY-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C.Cl
InChIKey: AEIUYQRNJSKQKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.53, ALogP 2.63, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)C2CCC2)c1
InChIKey: SXZYVROPHSTSRM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 295.43, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N4CCC(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KADFHARZPGEJPM-DSSMMGBBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 612.83, ALogP 3.9, HBA 7, HBD 4, PSA 119.33, QED 0.32
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc1
InChIKey: FTCRXNUCDQXLQA-SANMLTNESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.62, ALogP 5.91, HBA 4, HBD 1, PSA 79.2, QED 0.37
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: ADGGYDAFIHSYFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha E545K mutant (unknown origin)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-HFRLZFEPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): NCc1ccccc1CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: WDRULORDXYZPQS-FTJBHMTQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AALIYJLGHAGHNS-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of human plasmin using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition measured over 20 to 120 secs in presence of 50 uM unfractionated heparin by spectrophotometric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1347.12
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cncs2)c1
InChIKey: GAWVULNDIBAUHU-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of full length recombinant human N-terminal FLAG-His-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.52, ALogP 4.48, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc(Br)c1
InChIKey: NTMMNDZZHPICBG-VOTSOKGWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.14, ALogP 3.74, HBA 2, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1
InChIKey: PBQQCWFMEJRCCE-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 418.4, ALogP 1.37, HBA 6, HBD 3, PSA 137.4, QED 0.62
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: OHNWSWSUMDWFSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.64, ALogP 4.18, HBA 9, HBD 1, PSA 73.31, QED 0.58
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCNC3)c2n1
InChIKey: DTJDHZDARQGLCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.08, ALogP 2.97, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)Cc2ccccc2)C1
InChIKey: RFPGRROFENRNTD-GASCZTMLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 371.47, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(CNC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1
InChIKey: RXEMTCDWKQKMAO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.43, ALogP 2.55, HBA 5, HBD 4, PSA 127.11, QED 0.37
Compound (SMILES): COc1ccc(C2C[Se]c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CCEYPQYVQDKWDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.44
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12
InChIKey: LQMGKXYFUDTDEN-FOMRGXAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at wild type human DAT expressed in African green monkey COS7 cells after 5 mins by beta scintillation counting method
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 544.64, ALogP 6.58, HBA 4, HBD 1, PSA 54.56, QED 0.24
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)(F)F)n2)CC1
InChIKey: XDPRLMFRTWZRRY-JBRSBNLGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 543.59, ALogP 2.59, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(SSc3ccnc4cc(C(=O)NCCc5nccs5)cnc34)ccnc2c1
InChIKey: OFNQVOGOMOJAMR-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.81, ALogP 5.23, HBA 12, HBD 2, PSA 135.54, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: ILFIXUVIBJYIDE-VFNWGFHPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
InChIKey: OLTMJLATLWYQJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.42, ALogP 1.13, HBA 6, HBD 3, PSA 126.56, QED 0.57
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(O)cc3)C1=O)N2
InChIKey: VLSYQVCLFAZVNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.52, ALogP 2.47, HBA 6, HBD 3, PSA 107.43, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])NC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: LZEMQGXPQKHRCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 6072.3 nM (pChEMBL 5.21999979019165)
Descriptors: MW 518.3
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCN1CCc2ccccc2C1
InChIKey: ZWIYUBCAUDUSLA-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 538.73, ALogP 6.41, HBA 4, HBD 0, PSA 42.01, QED 0.21
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIKey: JCCIFATWQJZIDU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Agonist activity at human TRPC7 expressed in HEK293 cells assessed as increase in intracellular calcium level measured for 2.5 mins in presence of 2 mM Ca2+ by Fluo8-AM dye-based fluorescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.45, ALogP 4.77, HBA 6, HBD 1, PSA 79.96, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1
InChIKey: MWINFFOPTSOXJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(F)c(O)c21
InChIKey: ZILACWFNZFWDAS-GHTZIAJQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.41, ALogP 4.5, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CCN(C)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KWMGFSZGEORFBE-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 338.44, ALogP 0.71, HBA 5, HBD 2, PSA 94.22, QED 0.81
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCCCc2ccccc2)C1
InChIKey: QCZAQDDIFCRXPX-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as reduction in quinpirole-mediated cAMP inhibition preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.61, ALogP 3.02, HBA 7, HBD 1, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccc2c(c1)/C(=C1\Nc3ccccc3\C1=N/OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
InChIKey: OXFMTURCMJXJOI-CIPASKSUSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length human N-terminal His6-tagged CDK6/N-terminal GST-tagged CyclinD3 expressed in sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.5, ALogP 0.02, HBA 11, HBD 6, PSA 171.33, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCC3CCN(C)CC3)ncn2)CC1
InChIKey: LKMCVOPCAQBIKI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 601.07, ALogP 6.13, HBA 6, HBD 3, PSA 99.25, QED 0.29
Compound (SMILES): COc1ccc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: HSHWJQGGJKYMDI-QPUJVOFHSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.25, ALogP 0.67, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
InChIKey: VVVPTKRQLWUVJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.64, ALogP 6.39, HBA 9, HBD 2, PSA 126, QED 0.2
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1cccs1.Cl
InChIKey: NKPTUWGARNSUGX-GGMFNZDASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 291.39, ALogP 3.79, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1c(C(=O)N[C@H]2CCCC[C@H]2N)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: RUPJCIKDYFACJK-YADHBBJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.49, ALogP 5.82, HBA 7, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: XAORUMDSOOAXPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 0.88, HBA 6, HBD 4, PSA 141.49, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNC(=O)c4ccc(-c5sc(N)c(C(=O)c6ccccc6)c5-c5cccc(C(F)(F)F)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNXVWBOZHBIVFS-RAWSDIALSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 856.93, ALogP 6.21, HBA 13, HBD 6, PSA 206.61, QED 0.05
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIKey: MJNFUMWCOKCILM-OFNKIYASSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.5, ALogP 4.16, HBA 3, HBD 0, PSA 11.41, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CCN2CC[C@@]3(c4cccc(O)c4)CCC[C@@H]2[C@H]3O)cc1
InChIKey: HHZWUDAEAJEIIA-AFYLVLOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.46, ALogP 3.4, HBA 5, HBD 2, PSA 86.84, QED 0.61
Compound (SMILES): C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
InChIKey: CBRJPFGIXUFMTM-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of 40 uM ATP by microfluidic assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2sccc12
InChIKey: VNWBLMFRRJNDRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1
InChIKey: RUXUZBIASAPEFP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): Cc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: HTTWLUUBVBNEGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): COCCNC(=O)c1ccc(Oc2cc(CN)ccn2)cc1.Cl
InChIKey: ZATZVTTXJMOLGE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN2CCCCC2)cc1
InChIKey: GBAQAKAXZOOHGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.69, ALogP 5.77, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: GYCHHPOEULHRMT-PMERELPUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 138.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 561.64, ALogP 4.67, HBA 5, HBD 5, PSA 138.34, QED 0.16
Compound (SMILES): COc1cc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-JVXZTZIISA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: FFMBRNVTWGVDHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 264.29, ALogP 2.75, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N/CCc3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: UQXPJHRLYMALJP-MSUUIHNZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.52, ALogP 1.77, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)c4ccccn4)C3)c(N)c2c1C
InChIKey: FJPYSOHCJMKMAE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 382.45, ALogP 1.54, HBA 7, HBD 2, PSA 114.1, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
InChIKey: ZNXYQKZDMPITIA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.78, ALogP 3.43, HBA 7, HBD 0, PSA 116.72, QED 0.29
Compound (SMILES): COCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
InChIKey: QVYXHLDKNLROOQ-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 513.49, ALogP 2.81, HBA 9, HBD 0, PSA 109.61, QED 0.4
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2[nH]1
InChIKey: RZTXWBCELPRBKL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.31, ALogP 4.3, HBA 7, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)NO
InChIKey: ULXXLQOZPVYXDU-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 324.33, ALogP 1.28, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RGBJVRKPVVKMKZ-NBNIWHSLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 295.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1244.26
Compound (SMILES): COc1ccc(-c2ccc(CNc3c(C)nc4c(N5CCOCC5)nccn34)cc2)cc1OC
InChIKey: LHPOEXVSMREVBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.55, ALogP 4.17, HBA 8, HBD 1, PSA 73.15, QED 0.44
Compound (SMILES): COCCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1
InChIKey: PIANLIIIHXAQJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) assessed as reduction in JNK phosphorylation by cell based assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.46, ALogP 2.47, HBA 9, HBD 1, PSA 99.75, QED 0.61
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(Cl)c1
InChIKey: HKNKOUDLYNXHDQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 309.71, ALogP 2.61, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): c1cncc(CN2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: UVSPWVMTJHQWMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 228.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 263.34, ALogP 3.12, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(I)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: LHMRZTOEEKXJCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.33, ALogP 2.56, HBA 6, HBD 1, PSA 96.83, QED 0.54
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)ns2)c1
InChIKey: LOEFTDHJYBEJEP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 266.37, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CYWITWLNFKFARB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 503.68, ALogP 5.3, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: DKZIBEPCWDPRMI-XQNSMLJCSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 77600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 385.21, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIKey: GTVGTNQWQJLDEG-VFNWGFHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.46, ALogP 3.52, HBA 9, HBD 2, PSA 113.35, QED 0.43
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: ZMNHSXPYMSEYRI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.89, ALogP 5.18, HBA 5, HBD 1, PSA 60.05, QED 0.52
Compound (SMILES): CCn1c(=O)c2c(nc(S)n2C)n(C)c1=O
InChIKey: STSHACDJOZRALQ-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 240.29, ALogP -0.26, HBA 7, HBD 1, PSA 61.82, QED 0.7
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GZPQTZIUWCQXCF-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.44, ALogP 4.92, HBA 3, HBD 1, PSA 100.48, QED 0.39
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3sccc23)cc1
InChIKey: FLFGOZHEFLZZRQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 421.53, ALogP 4.25, HBA 7, HBD 3, PSA 98.83, QED 0.39
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)CC(C)C
InChIKey: IZZQXTAUZKTDRU-AWEZNQCLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.52, ALogP 3.61, HBA 7, HBD 4, PSA 99.17, QED 0.46
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: IEXDVDZGVWDEME-DGPALRBDSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.11, ALogP 5.28, HBA 4, HBD 0, PSA 30.03, QED 0.43
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4Cl)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: LKZNLNHEHUCSRS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539, ALogP 6.02, HBA 6, HBD 1, PSA 80.59, QED 0.36
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: PTTIZVRYVAWLBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.59, ALogP 4.23, HBA 6, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2cc(Br)cc(OC(F)(F)F)c2)cc1
InChIKey: FUGHSSAHSDEKCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 545.2
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1Cc1ccccc1
InChIKey: MDUQMHDMUKHVKM-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.55, ALogP 5.02, HBA 4, HBD 1, PSA 41.29, QED 0.48
Compound (SMILES): C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccc(F)cc2)nn1
InChIKey: IOTVKBCIAQFGND-HTXMBPOHSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 531.63, ALogP 1.1, HBA 9, HBD 6, PSA 152.09, QED 0.34
Compound (SMILES): C[C@@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@]2(C)CC[C@@H]1O
InChIKey: LYJUBJIYZZMYST-XAHWSZJSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.54, ALogP 5.27, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CCN2CC[C@]3(c4cccc(O)c4)CCC[C@H]2[C@@H]3O)cc1
InChIKey: HHZWUDAEAJEIIA-SGIIKHNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.46, ALogP 3.4, HBA 5, HBD 2, PSA 86.84, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: ZOIJGAZJAJIKRN-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YLNVKCHJCSSACV-FRDCHYKNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 987.08, ALogP -5.45, HBA 14, HBD 13, PSA 422.84, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCOC2
InChIKey: MBCRYXJWGSFQIX-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.34, ALogP 3.71, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: KEHSQAAOGNKHOD-VOTSOKGWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 277.33, ALogP 2.67, HBA 5, HBD 2, PSA 90.71, QED 0.75
Compound (SMILES): CCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: ICEQRNQRBBJRIC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.29, ALogP 2.02, HBA 6, HBD 1, PSA 101.03, QED 0.82