lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cc1OC
InChIKey: AKSUADMVMWEIKU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.41, ALogP 2.16, HBA 7, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCCC3)nn2)cc1
InChIKey: HTWCHXFUFLELFB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.53, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-HOTGVXAUSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: XHYJUBYDAVQIEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 466.46, ALogP 1.92, HBA 5, HBD 4, PSA 147.46, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2F)c2nonc12
InChIKey: LHFMCJFWSFJACX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1.5 hrs by HPLC analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: BFWBQVYSRBUWIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 474.99, ALogP 5.34, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): c1ccc2cc(OCCCN3CCN(c4ccncc4)CC3)ccc2c1
InChIKey: PNHJCOHIEQSSKV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.83, HBA 4, HBD 0, PSA 28.6, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc[nH]c34)c(F)c2)no1
InChIKey: LKUGGAGLSLEDSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 410.41, ALogP 4.82, HBA 6, HBD 3, PSA 117.96, QED 0.44
Compound (SMILES): CCOC(=O)CCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AJNMIBNOLBYBFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.39, ALogP 2.03, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): CC(C)OCCCNC(=O)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: LALDSUXUZYVCSO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 338.41, ALogP 3.17, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIKey: ACSDSFPAGHERCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.32, ALogP 2.37, HBA 5, HBD 5, PSA 131.52, QED 0.48
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LQZVIKDHXXQPKJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.26, ALogP 2.77, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BMKFGAHHGQXNGF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in human NCI-H69AR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccc3c(n2)CCN(CCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: QHTYRVSKALHZIL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 407.52, ALogP 3.11, HBA 8, HBD 2, PSA 91.99, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1[C@H](C)NC(=O)Cn1nc2ncccn2c1=O
InChIKey: AXFOWRZXFWXOIL-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: KHCFKCPXXJQHMH-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 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 404.76, ALogP 3.63, HBA 6, HBD 2, PSA 97.2, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Oc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: OHJVLBKGOHFCKV-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 836.95, ALogP 6.8, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIKey: CITSEULZEGDDHR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 > 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.5, ALogP 2.11, HBA 7, HBD 0, PSA 83.7, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c1OC
InChIKey: OKEASALJUMYWFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.41, ALogP 2.48, HBA 8, HBD 0, PSA 76.75, QED 0.68
Compound (SMILES): CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: BBMZMJUGZDHJCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 1.97, HBA 8, HBD 1, PSA 100.28, QED 0.75
Compound (SMILES): NC(=O)C[S@+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: GJWKPQJNLQEXMW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 438.83, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C(N)=O)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GRHFUMGZGIQUIB-WQMDITGMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 441.57, ALogP 3.72, HBA 5, HBD 3, PSA 102.01, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3nccc4ccccc34)c(F)c2)no1
InChIKey: ATDNCRLNUWIUST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 6.1, HBA 5, HBD 2, PSA 89.28, QED 0.42
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: QVWPBMMSMXDEAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 860.14, ALogP 8.22, HBA 7, HBD 2, PSA 106.69, QED 0.08
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F
InChIKey: JMSXCJHWSPPQRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.92, ALogP 3.45, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2)c1
InChIKey: XNPFDZDYOVFIRM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 446.52, ALogP 4.73, HBA 6, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: SUQBHZSJXAKKQX-MSQADJIASA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S immunoproteasome beta 1 caspase-like activity in human H226 cell using Z-nLPnLD-aminoluciferin as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 417.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 736.82, ALogP 4.94, HBA 9, HBD 4, PSA 189.98, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1
InChIKey: ZCVJLFXHXPOQPS-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 354.37, ALogP 1.86, HBA 6, HBD 1, PSA 103.97, QED 0.51
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(C3CCCC3)nc21
InChIKey: SGRYPTZJTSUNHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 405.89, ALogP 4.55, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3)oc12
InChIKey: UMOCVYFTSVZZHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 199.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.37, ALogP 4.03, HBA 6, HBD 0, PSA 70.79, QED 0.51
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5cnccc5[nH]4)c3n2)c1
InChIKey: MQTOBSYNSSPINH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.32, ALogP 2.96, HBA 5, HBD 2, PSA 96.03, QED 0.52
Compound (SMILES): C/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: DFTZIWPBHSMDBV-NTUHNPAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 217.22, ALogP 1.94, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): COC(=O)CC[C@@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-DGWZTRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN(C)c1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: KGZIGXBASPDPSX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.41, ALogP 3.63, HBA 5, HBD 2, PSA 86.38, QED 0.52
Compound (SMILES): c1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: OFNSJOLRFUBTHZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C#N)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: JZWWXZZALUYFOO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.59, ALogP 3.38, HBA 9, HBD 2, PSA 151.53, QED 0.38
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)noc1C)CCC(=O)O
InChIKey: CCRFXCIVRWOSHA-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulator activity at GAL4-fused human PPARgamma LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 6.69, HBA 5, HBD 1, PSA 85.7, QED 0.27
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: BTPLKKFXNSVBSU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 502.58, ALogP 6, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: TZFIMSYOLCBXAQ-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 813.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCC[C@@H](O)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPKMDSYENNGYGH-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 479.46, ALogP 2.23, HBA 8, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnn(C4CC4)c3)cc12
InChIKey: UOVMYCSVDGDWRK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.52, ALogP 4.61, HBA 5, HBD 2, PSA 78.84, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-TZPCGENMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1117.33
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc([N+](=O)[O-])ccc2O1
InChIKey: RGJUMUZTONCAMS-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: FQBRQRVXPUQKLG-HDICACEKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.53, ALogP 2.74, HBA 6, HBD 1, PSA 65.77, QED 0.88
Compound (SMILES): O=C(Nc1cnccc1NC(=O)C1CC1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: DLBLWFYPWSQYDL-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 495.59, ALogP 4.61, HBA 6, HBD 3, PSA 115.9, QED 0.34
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)[C@H]2CN(c3ccc(C4CC4)nc3)CCO2)n1
InChIKey: YFDUEWUWHYXMLI-HXUWFJFHSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant human full-length GST-tagged RSK3 expressed in insect cells
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.52, ALogP 3.04, HBA 8, HBD 1, PSA 98.06, QED 0.64
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Br)c1
InChIKey: ZGXKAZRUQQNMKC-AYCKEJKLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 554.87, ALogP 5.06, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: ATCRPFARXFTGJS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.53, ALogP 5.04, HBA 7, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cncs5)ccc4cn3)ccn2)CC1
InChIKey: CLCOXKPSXJXFRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.54, ALogP 3.76, HBA 7, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): Cc1cccc(Cc2cn(CCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: RZYYRNCRJHLOOR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.56, ALogP 5.88, HBA 5, HBD 2, PSA 80.29, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-QCMAZARJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1620.69
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: DTEPKYSLLWLWRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.53, ALogP 5.76, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc5c(c4)CNC5)n[nH]c3cc2F)cn1
InChIKey: UUUPLRVZLJSMPG-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 = 1 nM (pChEMBL 9)
Descriptors: MW 376.4, ALogP 2.96, HBA 5, HBD 3, PSA 87.63, QED 0.51
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(C4CCN(C5COC5)CC4)c(C=O)nc32)ncc1C#N
InChIKey: KKMDIRMBOQSJPU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 520.59, ALogP 2.75, HBA 9, HBD 1, PSA 129.91, QED 0.41
Compound (SMILES): Fc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)c(F)c1
InChIKey: QJPWWFHANHHHDO-NHDPSOOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 2648 nM (pChEMBL 5.579999923706055)
Descriptors: MW 300.35, ALogP 3.66, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(C)ccc3C2=O)c1)c1cccs1
InChIKey: CSMFISHCWWFZFJ-NRFANRHFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.58, ALogP 4.28, HBA 6, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: GXQGISNDCSDDNK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)C[C@@H]3CCCC[C@@H]32)cc1
InChIKey: DMIDPYMXHVUIIM-ROUUACIJSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 400.5, ALogP 3.16, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4ccccc4)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XFVLTXDWQPOCLQ-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.71, HBA 5, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
InChIKey: LGUXBXKDCLNCEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length recombinant human MAPK10 using peptide substrate incubated for 40 mins in presence of [gamma33P]ATP by radiometric scintillation analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.34, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)o2)cc1
InChIKey: KNPKOGCKGDVQRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 566.2 nM (pChEMBL 6.25)
Descriptors: MW 420.43, ALogP 2.27, HBA 9, HBD 1, PSA 159.29, QED 0.26
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: OEWIUKZNWRWPFA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 473.49, ALogP 3.46, HBA 7, HBD 3, PSA 142.07, QED 0.28
Compound (SMILES): COCCn1cc(Nc2nccc(-c3ccc(NC(=O)CC#N)cc3)n2)cn1
InChIKey: XBNRNIJKBFRWSU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2496 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2cccc3ccccc23)cc1
InChIKey: KRFNOZSITCGEBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 2.05, HBA 5, HBD 4, PSA 147.46, QED 0.44
Compound (SMILES): CN1CCC(Oc2ccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)nc3c2)CC1
InChIKey: QBZDEFCXGDRXGR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.51, ALogP 3.98, HBA 6, HBD 2, PSA 87.65, QED 0.45
Compound (SMILES): CN1CCC[C@@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl
InChIKey: WQNUOFXJYWSHQF-PIBZGNNCSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): O=C(Nc1ccnc(C(F)(F)F)c1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: UFCGCLZYGBXDNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.49, ALogP 5.28, HBA 5, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: PTMFVPFXWDUXJR-QRURJPQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from recombinant human kappa opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1338.66
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)O)c1ccccc1Cl
InChIKey: RTPIJAVXJNAJOS-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.84, ALogP 6.61, HBA 3, HBD 2, PSA 79.29, QED 0.28
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)nc4F)c(=O)c(O)c3C(=O)N12
InChIKey: UODNMAHTUQOKSO-QPUJVOFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.35, ALogP 0.36, HBA 7, HBD 2, PSA 113.76, QED 0.71
Compound (SMILES): Cc1cc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cs1
InChIKey: ZAGPASSCPKKTBO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 664.78, ALogP 6.32, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)nc23)c1
InChIKey: CPGKPCFGGUUGNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 514.55, ALogP 3.81, HBA 7, HBD 3, PSA 142.2, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AZMJTMRIMCWDAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 296.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 478.62, ALogP 2.36, HBA 5, HBD 2, PSA 95.74, QED 0.52
Compound (SMILES): C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC(Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)C3)ccc21
InChIKey: ZQNYFQLNCVPOKT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.79, ALogP 5.06, HBA 9, HBD 1, PSA 108.64, QED 0.29
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1
InChIKey: WYBXEQQFDLJIFJ-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.41, ALogP 3.12, HBA 6, HBD 1, PSA 95.32, QED 0.65
Compound (SMILES): N#Cc1cnc2c(OC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: JUNLNCVYHQKMJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.47, ALogP 3.74, HBA 6, HBD 0, PSA 61.62, QED 0.64
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)[nH]1
InChIKey: PDHUHMPWDWKFCL-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 586.74, ALogP 5.88, HBA 8, HBD 3, PSA 121.89, QED 0.12
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: NKPITVWVJUCGGH-CAMMJAKZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1
InChIKey: YQKKSGVUUAJAII-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 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 652.49, ALogP 3.39, HBA 9, HBD 2, PSA 142.61, QED 0.17
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)ccc2[nH]1
InChIKey: CXFRAMHEQVKGIH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.51, ALogP 3.4, HBA 6, HBD 2, PSA 121.18, QED 0.63
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1
InChIKey: NUUWMADFOQFENP-PDBXOOCHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.6, ALogP 6.93, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1
InChIKey: PFZRXJIYAFANHP-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of human ULK1
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 460.46, ALogP 5.33, HBA 5, HBD 1, PSA 59.29, QED 0.41
Compound (SMILES): CCNc1cc2c(cn1)C(=O)N(c1cccc(O[C@@H](CCNC)c3cccs3)c1)CCN2C
InChIKey: JOLCTAVEKPKHAQ-QFIPXVFZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.62, ALogP 4.4, HBA 7, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: YLDAIYDYJXZDGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccco3)oc12
InChIKey: BMKHLBYRDLCJKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.34, ALogP 4.23, HBA 6, HBD 0, PSA 71.04, QED 0.51
Compound (SMILES): NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CNCC4)cnn12
InChIKey: GDUDWHVXWZWKMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.82, ALogP 2.46, HBA 5, HBD 2, PSA 72.42, QED 0.76
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIKey: VZVYLEDIUUZTCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 394.39, ALogP 0.52, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CN[C@H](C=O)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HIBRVPWKRQKYOQ-HJOGWXRNSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Z-LRR-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 461.65, ALogP 4.06, HBA 5, HBD 3, PSA 96.53, QED 0.34
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c(=O)c(OCc3ccc(C(=O)NO)cc3)c(-c3cccnc3)c3ccccc32)cc1
InChIKey: JZWQUCQSANRYGU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 562.67, ALogP 5.65, HBA 7, HBD 2, PSA 96.69, QED 0.16
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(Br)cc1)c1ccc2ccccc2c1
InChIKey: MVALOOQKEWOVOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 326.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 449.39, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1
InChIKey: SIMXCKYAOCIFFA-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in LPS and IFN-gamma-stimulated human Whole blood assessed as reduction in kynurenine production using isotope-labeled tryptophan as substrate incubated for 15 mins followed by LPS and IFN-gamma stimulation measured after 18 hrs by LC-MS/MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.9, ALogP 4.96, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2cnn3ccc(N(CCOCCO)C(=O)OC(C)(C)C)nc23)cc1O
InChIKey: HJRDDOOPABNUSB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T permeabilized cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.5, ALogP 2.64, HBA 10, HBD 2, PSA 135.72, QED 0.37
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1CCCC(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)C1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: MHIWHHOLYWCPAQ-LJCDRVEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1106.43