lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccncc1NCC1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH 7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@H](NC(=O)N3CC(O)C3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: BUSKWJWGVXSNQM-MAODMQOUSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 508.6, ALogP 3.34, HBA 7, HBD 5, PSA 122.64, QED 0.33
Compound (SMILES): Cc1cnc2[nH]ccc2c1Cl
InChIKey: LIMOUCQGJZDFKP-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 452000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 166.61, ALogP 2.52, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: NXYHHIQZPMUETJ-BUHFOSPRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.59, ALogP 4.86, HBA 6, HBD 3, PSA 92.71, QED 0.29
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccc(OC)cc1O
InChIKey: XVYGFNMRBCRTQQ-YDZHTSKRSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.5, ALogP 0.87, HBA 11, HBD 2, PSA 141.97, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cn1
InChIKey: SANJBWXXUGMOOM-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.3, ALogP 5.61, HBA 6, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): N#Cc1ccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIKey: PXSHEVDNNWAFCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.49, ALogP 2.55, HBA 9, HBD 2, PSA 126.23, QED 0.55
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccc(N(C)C)nc1)[C@@](O)(CCN(C)C)c1cccc(F)c1
InChIKey: WHUPIGQQBVJVIP-XRKRLSELSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 567.5, ALogP 5.58, HBA 6, HBD 1, PSA 61.72, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1
InChIKey: BSCWVPNVBCOQFK-XVNBXDOJSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.42, ALogP 2.8, HBA 5, HBD 1, PSA 80.76, QED 0.83
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RXHARIMYSGVERJ-FOIHEVJBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1899.88
Compound (SMILES): CN(C)c1noc2ccc(C3NCCOC3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: YWCJIHAXCJECKK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.56, ALogP 2.89, HBA 11, HBD 2, PSA 131.71, QED 0.36
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: BLNWVZLHGRFCFA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 production pretreated for 30 mins followed by IL-1beta addition measured after 16 to 20 hrs by HTRF method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 467.36, ALogP 6.58, HBA 4, HBD 3, PSA 79.04, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
InChIKey: SASONORBLLZQOA-ZAHVXGADSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 flip isoform expressed in Xenopus laevis oocytes assessed as inhibition of L-Glu-evoked currents under dark condition at -80 mV membrane potential by two electrode voltage-clamp assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 765.02, ALogP 3.46, HBA 10, HBD 9, PSA 258.3, QED 0.03
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: FOCCPJOEDPOJRP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.48, ALogP 6.38, HBA 3, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIKey: FTLUCMWMNGOWPX-OPOLGWMESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 550.63, ALogP -0.03, HBA 9, HBD 5, PSA 200.67, QED 0.22
Compound (SMILES): O=C(O)CCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: FZXZCTPXFSWULS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.36, ALogP 5.16, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1
InChIKey: SRVMCTQCWVQBNL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 421.5, ALogP 3.93, HBA 5, HBD 0, PSA 64.64, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1OC
InChIKey: YCHBBPYKSIETDT-UVTDQMKNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s immunoproteasome beta5 chymotrypsin-like activity in human spleen using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.4, ALogP 2.97, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1Cc1ccc(Cl)cc1
InChIKey: BYGRCVQBNUKILG-UUOWRZLLSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.51, ALogP 4.48, HBA 6, HBD 2, PSA 77.31, QED 0.51
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(N(C)C)cc1
InChIKey: USBVMSPWPIHEDS-IFMALSPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.42, HBA 7, HBD 1, PSA 87.64, QED 0.54
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2C)c1=O
InChIKey: QJBIBQLIVCKLRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: PMPJBRQKPSKWGJ-JLOFFHGFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 780.98, ALogP 4.85, HBA 9, HBD 3, PSA 169.44, QED 0.32
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1nccs1
InChIKey: PRWXVIIRASLOJH-AATRIKPKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at mouse LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.16, ALogP 6.73, HBA 4, HBD 0, PSA 50.27, QED 0.24
Compound (SMILES): O=S(=O)(NC1CCN(CCCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: AOPKLAZFEFIGGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 485.05, ALogP 5.22, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: ZRJLTBKDYCDLLH-QFYYESIMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.26, ALogP 4.18, HBA 5, HBD 1, PSA 87.9, QED 0.69
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: YDOAWJHYHGBQFI-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as decrease in histone H3 citrulination incubated for 3 hrs in presence of ionomycin/CaCl2 by SDS-PAGE analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.98, ALogP 5.29, HBA 3, HBD 4, PSA 93.66, QED 0.12
Compound (SMILES): CC(C)N1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: JEKZUGRENKXMTF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.46, ALogP 3.97, HBA 3, HBD 1, PSA 48.71, QED 0.7
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C(C)C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: PCZXRYSXMPNRDU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 546.76, ALogP 6.74, HBA 7, HBD 1, PSA 63, QED 0.28
Compound (SMILES): CCN1CCc2nc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)ccc2C1
InChIKey: XTARFVZRNVMXPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.56, ALogP 5.64, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(Cl)cc34)cc2)CC1
InChIKey: AAARORKNKJOILL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.99, ALogP 4.8, HBA 4, HBD 0, PSA 77.3, QED 0.53
Compound (SMILES): N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: IOXNMWMNNXUJHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.6, ALogP 3.98, HBA 5, HBD 0, PSA 80.54, QED 0.63
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C#N)ncc34)nn2C2CCOCC2)C1
InChIKey: IGTVRCMVWVWOGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 481.56, ALogP 3.63, HBA 8, HBD 0, PSA 101.86, QED 0.44
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: JERNDHHBRFFTNX-KSSFIOAISA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 403.96, ALogP 2.26, HBA 6, HBD 2, PSA 77.31, QED 0.81
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: XLRGWOQAKMIFSL-FVVBACEJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 547.66, ALogP 6.24, HBA 7, HBD 3, PSA 115.29, QED 0.2
Compound (SMILES): CC(C)=CCCC(C)=CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZOMIAAFUFNLRMF-UHFFFAOYSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using GPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)n1
InChIKey: XEMDRLXRJOVYGU-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 592.55, ALogP 3.91, HBA 6, HBD 1, PSA 119.29, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FJAHOHMHMOOEFS-ATHUSUEXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 821.98, ALogP -2.19, HBA 12, HBD 9, PSA 315.31, QED 0.11
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(N)=O)cc5)cnc4cn3)cc2)CC1
InChIKey: TWYKNRDHNFNBDF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 440.51, ALogP 2.55, HBA 6, HBD 1, PSA 96.83, QED 0.53
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: FNWSFNYSFQMFLL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 418.42, ALogP 4.08, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NNc1ccccc1
InChIKey: GDWSFZNAUFAEEI-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli assessed as reduction in urea production using L-arginine as substrate by Berthelot colorimetric method relative to control
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.34, ALogP 3.19, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1coc2ccccc2c1=O
InChIKey: RUJCXBGZGHGBRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2ccccc2Cl)C1
InChIKey: LLYPNBGGJXSVQL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.83, ALogP 3.91, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: HPTUQPXTGAFEMJ-PFONDFGASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 430.47, ALogP 1.56, HBA 7, HBD 3, PSA 139.95, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJAMYIMDDMCOHO-PCLFDXGNSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 2.76, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): CCOc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: BFSKFHZFACZLER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 kinase domain using 5-TAMRA-RGSFNDTLDFD-NH2 substrate and ATP incubated for 90 mins by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 483.53, ALogP 4.83, HBA 8, HBD 2, PSA 119.24, QED 0.37
Compound (SMILES): COCC(C)(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: WTSGLQVSVKYTNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 561.65, ALogP 2.25, HBA 13, HBD 1, PSA 134.11, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: XHGFHWGQSKQMPJ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.53, ALogP 1.07, HBA 10, HBD 0, PSA 109.58, QED 0.51
Compound (SMILES): Cc1c(-c2cn[nH]c2)sc2c1N(C)C(C)(C)NC2=O
InChIKey: XLWPIULKZPLIRA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: DFOZITRCVQNQLO-SHLHZMOCSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 778.99, ALogP -0.32, HBA 9, HBD 7, PSA 249.44, QED 0.09
Compound (SMILES): Cc1nc(N)cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)n1
InChIKey: CVUGMFABZAFDNS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inactivation of Bacillus anthracis edema factor in mouse RAW264.7 cells assessed as reduction in cAMP production using cells exposed to edema factor for 30 mins before compound addition for 45 mins by immunoassay
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 394.43, ALogP 1.71, HBA 7, HBD 1, PSA 115.48, QED 0.78
Compound (SMILES): C=CC(=O)N[C@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@@H]1F
InChIKey: IRMHXRHXLFRZFM-KBPBESRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.46, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.59
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC)c2)o1
InChIKey: UMZLRSIZOHTFQA-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.52, ALogP 3.19, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-IUODEOHRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: AQUFTNLJKRXRSQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.55, ALogP 3.44, HBA 5, HBD 0, PSA 80.54, QED 0.71
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(C)(F)F)s3)nc3ccccc31)C2
InChIKey: CYGPGKKCJOVFQJ-AOVWKMQPSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 470.55, ALogP 5.2, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F
InChIKey: RNCVBSIKEFZPOC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 443.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CNC2(Cn3cnc4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc43)CC2)C1
InChIKey: KJTRVMBNISXGQL-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 999.64, ALogP 9.18, HBA 12, HBD 3, PSA 151.73, QED 0.07
Compound (SMILES): C/C(=C\CCP(=O)(NCC(=O)OC(C)C)Oc1ccccc1)CO
InChIKey: VSHIPDCBCPUGHS-OVCLIPMQSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: AZDQPKKYASUZCZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.95, ALogP 5.75, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Nc1cc2nsnc2cc1C#Cc1ccccc1
InChIKey: JYIWPABYQRDDON-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.31, ALogP 2.67, HBA 4, HBD 1, PSA 51.8, QED 0.49
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)cc12
InChIKey: WPSIPVCJWLGMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.06, HBA 3, HBD 1, PSA 42.84, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=C=S)n1
InChIKey: BBQBCOLDUARXMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)cc1
InChIKey: YPMGWTMOLXBBBC-GMYWNYLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1633.03
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2CO)CC1C1CC1
InChIKey: XAYHCMPDJDXXQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.44, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1
InChIKey: OHJSSMZLPUXQMI-RLWNMZDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 539.69, ALogP 4.74, HBA 5, HBD 3, PSA 104.89, QED 0.4
Compound (SMILES): Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1
InChIKey: XJIIVPVOGYFVME-UYAOXDASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 521.47, ALogP 3.04, HBA 7, HBD 1, PSA 112.57, QED 0.48
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cc3)n2)cc1
InChIKey: SQQIYROJCRQAKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 3.05, HBA 5, HBD 1, PSA 73.95, QED 0.73
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cc[n+]([O-])cc3)nc2c1
InChIKey: LHBJBDADPPSYBY-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.27, ALogP 4.84, HBA 5, HBD 1, PSA 91.3, QED 0.35
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: FOPSPSAWXABOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.97, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](O)c2ccccc2CCN1CCCCc1ccccc1
InChIKey: UODRXVUFXXVRBH-UTKZUKDTSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 309.45, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2C)cc1
InChIKey: CKXIEWLODKBPTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)nc2cc3c(cn12)C(C)CCCN3S(C)(=O)=O
InChIKey: HZPOHZCOERSJLW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 430.51, ALogP 3.16, HBA 5, HBD 1, PSA 83.78, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NRJYWXVNRZDKPP-RCDKIEPFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 778.95, ALogP -1.05, HBA 11, HBD 8, PSA 272.22, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: AMTXKXUIDDLWKD-RPXHOIECSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 861.14, ALogP 1.6, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2cccc(c2)CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OCMNZFAHJYMDOY-FTMHIQFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1075.28
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(C)(=O)=O)cc3)CC2)C1
InChIKey: MRSJAIQVJAZFHV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.11, ALogP 4.82, HBA 5, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: GDMPWTKIMXZAQW-KVWIHSIESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 725.74, ALogP 2.49, HBA 10, HBD 5, PSA 148.25, QED 0.17
Compound (SMILES): CCN(CC)CCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: IODZEQMXHGJLAC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 550.63, ALogP 6.29, HBA 5, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCOc3ccccc32)CC1
InChIKey: HSMLZVIIFUAIOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 195.02 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.49, ALogP 3.11, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC4(CCN(c5cccnc5)C4)C3)c(N)c2c1C
InChIKey: GDAJCTPKKIOAJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.5, ALogP 2.64, HBA 7, HBD 1, PSA 88.24, QED 0.72
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: ANZZKPOBRKUICD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 522.54, ALogP 3.89, HBA 10, HBD 3, PSA 147.67, QED 0.3
Compound (SMILES): Brc1nc2n(c1Br)CC1(CN3CCC1CC3)O2
InChIKey: MQBBQJBNXQVSMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.05, ALogP 2.26, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)c(OC)c4)ccc3OCC)nc12
InChIKey: LRLZJDADPMLFHY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.55, ALogP 3.39, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: OWANPHKGQQZYJY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 564.64, ALogP 5.31, HBA 9, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: SOMJBVUPBFKYMO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 447.5, ALogP 2.23, HBA 6, HBD 3, PSA 121.87, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: ZKABDOARRBOORN-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at Gal4 fused ERRgamma-LBD (unknown origin) expressed in HEK293T cells after 20 hrs by UAS-luciferase reporter gene assay
Measurement: EC50 = 4701 nM (pChEMBL 5.329999923706055)
Descriptors: MW 297.4, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GFHQSNHGGSKSHQ-CEYJXWRUSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1870.18
Compound (SMILES): CCCS(=O)(=O)N1CC(=O)N(S(=O)(=O)CCC)CC1=O
InChIKey: QAJJUEGEGCSINW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 326.4, ALogP -0.86, HBA 6, HBD 0, PSA 108.9, QED 0.63
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-HDJSIYSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: HOGIKXYFVQAOBJ-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.3, ALogP 6.08, HBA 5, HBD 1, PSA 88.15, QED 0.4