lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
InChIKey: JMDQFVFDWAYBOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full-length PPARgamma (unknown origin) expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): c1ccc(CNC2CCc3ccccc3C2)cc1
InChIKey: POWDQASDVQVZTG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 237.35, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): Cc1ccnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: OYHGYJWJHAGOFT-JTQLQIEISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: SDISULJMGRDCFH-UHFFFAOYSA-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 520.61, ALogP 7.06, HBA 3, HBD 1, PSA 15.27, QED 0.24
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIKey: WUXCAVPIXFTUAB-FUHWJXTLSA-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 611.6, ALogP 4.91, HBA 8, HBD 2, PSA 127.74, QED 0.31
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1
InChIKey: GMDVKUPYFJOJSP-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)[C@H](C)C1
InChIKey: XMORIXSAABZYGC-CRAIPNDOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 402.5, ALogP 3.26, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIKey: UDSBONMBGXRFLA-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 499.62, ALogP 4.52, HBA 5, HBD 3, PSA 99.35, QED 0.38
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: ORFAAEFWFKRACI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 530.55, ALogP 0.55, HBA 12, HBD 2, PSA 182.72, QED 0.37
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ADDKZOUNFAZVBP-DZNWXHPMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human D1 receptor expressed in HEK293 cells after 60 mins by microbeta counting based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 3, PSA 96.27, QED 0.51
Compound (SMILES): Cc1cc2cc(NC(=O)c3nccnc3N)ccc2[nH]1
InChIKey: PJTNJJWGQNSQDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.29, ALogP 2.1, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): O=C(c1ccccc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GRDOSKIKNBNPPI-UHFFFAOYSA-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 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 466.6, ALogP 5.68, HBA 3, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cccc5[nH]4)c3n2)c1
InChIKey: DBGXGJWHWAKYJU-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 389.42, ALogP 4.63, HBA 5, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Cc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: QQBMTOZPIYOAAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.89, ALogP 4.95, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: MKDYTOGJVAOMKI-VQHVLOKHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 618.85, ALogP 5.04, HBA 10, HBD 2, PSA 120.67, QED 0.22
Compound (SMILES): CN1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1.Cl
InChIKey: ORJWJHRMGFQDPR-IRWWKPKRSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 5.93, HBA 3, HBD 2, PSA 43.7, QED 0.46
Compound (SMILES): CC1CCN(C(=O)CCN2CCCc3ccccc32)CC1
InChIKey: PIYDQIQMOSYBMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1cccc(Cn2ncc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: CYINSAOYPJZRPS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc12
InChIKey: CYLWNIWVMGBABP-RUDMXATFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 681.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.32, ALogP 3.89, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c(Cl)c1
InChIKey: SPEWLNAZXQOQLI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.32, ALogP 5.76, HBA 5, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: AVAYAPINYJTPQZ-GOSISDBHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.98, ALogP 5.48, HBA 5, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cncc(F)c1
InChIKey: XGSIDUNLNBESMF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 392.37, ALogP 3.09, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cc3c(cc2F)CN(CCO)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: PUJKRQNHUZYHEZ-UHFFFAOYSA-N
Target: 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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.5, ALogP 3.46, HBA 7, HBD 2, PSA 79.1, QED 0.65
Compound (SMILES): COc1cc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: ZDDJLPPEIVKQGI-IPPBACCNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 785.1 nM (pChEMBL 6.110000133514404)
Descriptors: MW 506.97, ALogP 4.78, HBA 7, HBD 2, PSA 130.7, QED 0.36
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: VEPADBWHHYYHHW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 681.82, ALogP 5.06, HBA 12, HBD 3, PSA 158.07, QED 0.14
Compound (SMILES): Cc1ccc(-c2cnc3c(c2)n(CC(=O)N2CCC2)c(=O)n3C)s1
InChIKey: TXJXBHIKBDZABF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.42, ALogP 2, HBA 6, HBD 0, PSA 60.13, QED 0.73
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(Cl)c1
InChIKey: QHGKXKNQKQYSHJ-JTQLQIEISA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 365.22, ALogP 2.68, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc(-c3ccn(C)n3)cn2)n1
InChIKey: BISZAOVWUJCVAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 2224 nM (pChEMBL 5.650000095367432)
Descriptors: MW 403.45, ALogP 3.36, HBA 8, HBD 2, PSA 115.44, QED 0.53
Compound (SMILES): CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21
InChIKey: RPNUUULYRBUSBJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of human TrkC expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.44, ALogP 4.14, HBA 7, HBD 3, PSA 127.82, QED 0.39
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)cc23)CC1
InChIKey: KYZBVMPQHGMXCZ-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.51, ALogP 3.5, HBA 6, HBD 3, PSA 102.75, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CC[C@@H]12)C1CCS(=O)(=O)CC1
InChIKey: SSIGTGMTNTUGTL-VNZMSGEBSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 674.63, ALogP 4.85, HBA 6, HBD 1, PSA 110.27, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: GBPUNAJUBCBVCM-GHMZBOCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal GST-fused mTOR (1360 to 2549 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.43, ALogP 1.52, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
InChIKey: SFSNVFCNLQLQLX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 554.97, ALogP 4.14, HBA 10, HBD 4, PSA 156.18, QED 0.09
Compound (SMILES): CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C1CC1
InChIKey: RGHVGCXGMWBBJX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using biotin-labelled KKKVLTQMGSPSIRCSpSVS substrate in presence of [gamma33P] ATP measured after 40 min
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.35, ALogP 2.72, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NCC3CCOCC3)c2)c1)Nc1ccccc1Cl
InChIKey: LIWQYJBFPZCBRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.96, ALogP 4.39, HBA 6, HBD 3, PSA 97.28, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: LYWORTORILMZIS-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.66, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): CC(C)(C)CC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-IZEXYCQBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCO)nn1
InChIKey: UFBDXVBSPNNCKN-PIBZIWMISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: 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 383.49, ALogP 2.72, HBA 6, HBD 3, PSA 91.4, QED 0.76
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(O)c(O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: IRLWLJZILYDDRR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.45, ALogP 2.79, HBA 9, HBD 4, PSA 147.77, QED 0.31
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: KYMSJJYTKTYTGI-QFIPXVFZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 531.58, ALogP 4.62, HBA 8, HBD 3, PSA 154.61, QED 0.11
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccccc2)CC1
InChIKey: HGIVSBUXSHCSJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.59, ALogP 2.48, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4sccn34)n2)cc1
InChIKey: ZTXBULQXSIEEHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 522.63, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIKey: RZXJAMZTPODYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 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 = 756.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 375.43, ALogP 2.36, HBA 7, HBD 1, PSA 116.15, QED 0.52
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VMRWAGSMOLQNQI-CCVNUDIWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1315.9 nM (pChEMBL 5.880000114440918)
Descriptors: MW 505.94, ALogP 4.98, HBA 7, HBD 1, PSA 144.38, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: CJLSCRVGUOMCKT-VEKPCFHGSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX by fluorescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 4330.12
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(Cl)cc1Cl)CCNCC2
InChIKey: DIAIETRSPXZRRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.25, ALogP 4.13, HBA 3, HBD 1, PSA 29.85, QED 0.9
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12.Cl
InChIKey: FWPPUDHURRAJHH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000337aCl DRD1
Measurement: Ki = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 489.54, ALogP 7.67, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: AJGKMXXAHDHHEF-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 504.59, ALogP 6.63, HBA 4, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ccccc3c2)[nH]1
InChIKey: SIENTSAPLQGLGF-RSXGOPAZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: UAVOGQFLCIZWOK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), 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 = 10 nM (pChEMBL 8)
Descriptors: MW 399.3, ALogP 1.81, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ncccn2)CC1
InChIKey: PBTAWANUDJJHDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.85, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: NAABYVVCZSXBRE-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 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 490.56, ALogP 2.69, HBA 6, HBD 4, PSA 156.69, QED 0.36
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4[nH]cnc4c3)oc12
InChIKey: BAMQOYAAMFNIHD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.41, ALogP 4.52, HBA 6, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: GZPZODMRVSFNMX-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.88, ALogP 5.48, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: LONPHXLHCZVJRR-XBXARRHUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7206 nM (pChEMBL 5.139999866485596)
Descriptors: MW 336.3, ALogP 3.35, HBA 5, HBD 1, PSA 102.45, QED 0.34
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
InChIKey: JHOCOFJBWLHCTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 521.58, ALogP 4.31, HBA 6, HBD 4, PSA 131.24, QED 0.24
Compound (SMILES): CN1C(=O)c2c(F)ccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: ZUMVFUXUAZHFMC-XYPYZODXSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.38, ALogP 3.46, HBA 5, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1cc(F)cc(F)c1
InChIKey: XSLJTXQUSXGEKD-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.38, ALogP 3.84, HBA 7, HBD 2, PSA 104.92, QED 0.53
Compound (SMILES): Cc1cn([C@H](C)[C@@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-JFGNBEQYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1cccs1
InChIKey: IWLOXSUFFLVQCV-SFHVURJKSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Channel.Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 nM of radiolabeled [3H]-Gabapentin in assay buffer containing Hepes-KOH 10 mM, pH 7.4.NSB (non specific binding) was measured by adding 10 μM pregabalin. After 60 min incubation at 27° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.Readings were performed in a Trilux 1450 Microbeta radioactive counter (Perkin Elmer).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.56, ALogP 2.95, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(C)(C)C)C2)n1
InChIKey: CGSPTCARSREFEK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.47, ALogP 3.69, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJFWWJRENUZMKT-DOXZELHRSA-N
Target: 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 reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 563.6 nM (pChEMBL 6.25)
Descriptors: MW 1112.26
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CCC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: DYNXSJAPVULPQJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 686.86, ALogP 7.14, HBA 8, HBD 2, PSA 128.17, QED 0.15
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)c(F)c2)nn1)c1cc2ccccc2[nH]1
InChIKey: OMRZIIIHHRUMTI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 351.34, ALogP 2.52, HBA 5, HBD 3, PSA 95.83, QED 0.53
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
InChIKey: XYAHBHZJIAGSEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase 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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 610.67, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.19
Compound (SMILES): CCCN(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1ccccc1
InChIKey: PMLMARMRSAEQFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 3249 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.41, ALogP 5.06, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1)C1CC1
InChIKey: OZKGVTULPZJHCM-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: XLSQVBRMGFLMGL-NSHDSACASA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O70342
Assay: Allosteric antagonist activity at NPY5R in mouse descending colon mucosa assessed as reduction in rPP-induced ion transport by electrophysiology
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.48, ALogP 1.82, HBA 7, HBD 1, PSA 97.83, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PYDPWXBBGPHHHN-DLGKLPKTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competitive binding affinity to human MDM2 assessed as displacement of p1-LC4f peptide by fluorescence polarization competitive binding assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1919.17
Compound (SMILES): Cn1nc(-c2ccc(OCC34CCC(O)(CC3)CC4)c(F)c2)c2cnc(N)nc21
InChIKey: LYETXVFKGDZVBY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.45, ALogP 3.22, HBA 7, HBD 2, PSA 99.08, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DYZDPPLEIVDWAH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/cyclin A2 incubated for 10 mins by ADP-Glo reagent assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 523.38, ALogP 4.98, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]2CN(c3cncc4c3CCNC4)CCN21
InChIKey: RPHHNWILYSFFFK-WIYYLYMNSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.57, ALogP 2.55, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIKey: GYPGZXIKOLUMCR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse liver mitochondrial KMO by measuring the 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 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.43, ALogP 3.83, HBA 6, HBD 1, PSA 102.2, QED 0.54
Compound (SMILES): C[C@H](CN1CCOCC1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: HRZBUHAVTBTHTM-HXUWFJFHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of recombinant full-length human VPS34 incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.65, ALogP 4.3, HBA 8, HBD 0, PSA 64.38, QED 0.37
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: NRGSOEWEERTHFA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: KBGNHLQDTRINMH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): C#CCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LJXUIGAKKJZVNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 378.4, ALogP 2.2, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1
InChIKey: LEDMFKVVMMVZFP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.52, HBA 3, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3OC(F)F)ccc12
InChIKey: CZGAFOKYCXXBRN-RMKNXTFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.34, ALogP 4.35, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1
InChIKey: XTAVRINAOUYGSM-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 568.59, ALogP 4.55, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: WHKHUSATVXGVFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.45, ALogP 2.63, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): c1ccc(CCNC2CCc3ccccc3C2)cc1
InChIKey: XHFCBMUSCBBMJR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CSAIUVJBLQFTNH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.46, ALogP 4.57, HBA 6, HBD 0, PSA 83.94, QED 0.25
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)ccc12
InChIKey: XCHCIVYQULUSFP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 535.57, ALogP 6.01, HBA 6, HBD 2, PSA 69.73, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HFDGVAZLABKEEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3Kdelta expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 519.56, ALogP 3.68, HBA 9, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N)nc3)oc12
InChIKey: GPLYKMHWSQLSOG-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: KNNAGQYMQLJJQC-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505, ALogP 5.93, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccn[nH]4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PQBVZOZDXDLAAC-ZDUSSCGKSA-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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 105.2, QED 0.53
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIKey: ITNWMLCBAZGWRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.19, ALogP 4.07, HBA 4, HBD 2, PSA 87.25, QED 0.39