lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIKey: DYYUFGTXSVUEME-LREOWRDNSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 300.74, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=c1oc2cc(O)ccc2c(Nc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(O)cc1
InChIKey: FVKNXQRGUUGUTE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 458.51, ALogP 5.09, HBA 7, HBD 3, PSA 95.17, QED 0.33
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Cc2cccc(O)c21
InChIKey: RRBGGIYQNPKKDV-XYOKQWHBSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)N4CCC(O)C4)CC3)s2)cc1
InChIKey: QJEVQHLBNHOTDQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 466.61, ALogP 3.06, HBA 8, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: UBDOYGVMAGRXTP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.36, ALogP 4.22, HBA 7, HBD 1, PSA 117.63, QED 0.42
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1
InChIKey: CJKUMEOTAPQABS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.63, ALogP 3.87, HBA 6, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: BBACBIVGDBWZLK-ZHAKMVSLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 443.63, ALogP 5.8, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1c(O)ccc2ccnn12
InChIKey: BFPCNWFESDRJTC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 235.2, ALogP -0.15, HBA 5, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(CC(=O)O)c(=O)c3c2c1
InChIKey: VWBCOQJPRJDBSP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 28460 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.83, ALogP 3.97, HBA 5, HBD 1, PSA 85.08, QED 0.53
Compound (SMILES): COc1cc2c(cc1O)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2
InChIKey: CZZJEWJXUQCNIT-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 436.92, ALogP 4.19, HBA 4, HBD 1, PSA 67.48, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GOSHIBGNLKXPDZ-UIBJNVAWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 965.16, ALogP 0.26, HBA 11, HBD 8, PSA 298.18, QED 0.06
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: LSLNGFZUTDYCNC-DHDCSXOGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 344.82, ALogP 3.26, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): COc1ccccc1OCC(O)CNC1CCCC1
InChIKey: QBFYTUOJUHHBLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 265.35, ALogP 1.97, HBA 4, HBD 2, PSA 50.72, QED 0.79
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC.Cl
InChIKey: ZRNBTMLPSZWUGV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at Smo receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.58, ALogP 5.41, HBA 6, HBD 4, PSA 121.77, QED 0.18
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(Nc2ccnc3c(C(F)(F)F)cccc23)cc1
InChIKey: HSUFNJCMVCJLHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 450.46, ALogP 6.44, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): OC(Cn1cncc1-c1cc2cc(Br)ccc2[nH]1)c1ccccc1
InChIKey: KTIRFPFFOXIVKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.26, ALogP 4.53, HBA 3, HBD 2, PSA 53.84, QED 0.55
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccn3)cc21
InChIKey: FEKVOIYCAPBRPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.38, ALogP 4.04, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)COC(=O)CN(C)C)CC[C@@H]32)C1
InChIKey: PKLFJHFSRZQYRP-BAYDCLOASA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 459.67, ALogP 5.24, HBA 5, HBD 0, PSA 55.84, QED 0.4
Compound (SMILES): Cc1cccc(-c2c(C(F)(F)F)nc3c(-c4cccc(C)c4)cccc3c2-c2cccc(C)c2)c1
InChIKey: RKCNCULEVVVMBM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 467.53, ALogP 9.18, HBA 1, HBD 0, PSA 12.89, QED 0.26
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4ccc(C#N)cc4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: FUUFTUIUTKRXNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.47, ALogP 5.02, HBA 6, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): O=c1c(O)coc2cccc(CC3CCCCC3)c12
InChIKey: YVCHBNYVSIYURF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 3.62, HBA 3, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): COc1ncc(-c2cc(OC3CCN(C)CC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QNWUWGJORUNQBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 570.62, ALogP 4.14, HBA 9, HBD 2, PSA 132.56, QED 0.34
Compound (SMILES): CC(=O)c1cn(CCC(=O)O)c2ccccc12
InChIKey: DWVWXXMZRUKODS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 16730 nM (pChEMBL 4.78000020980835)
Descriptors: MW 231.25, ALogP 2.32, HBA 3, HBD 1, PSA 59.3, QED 0.82
Compound (SMILES): CON(C)C(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: YIVHYRNDAKHULZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.58, ALogP 4.46, HBA 7, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: YWYNGONSCKJMOW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.99, ALogP 7.15, HBA 5, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): COCCSc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: BDOBQFSRLPNYSJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.54, ALogP 4.41, HBA 9, HBD 1, PSA 78.39, QED 0.4
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)cc1C
InChIKey: GSUOEUMKFYZFQQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.49, ALogP 5.02, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CCC(C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3OC)s2)cc1
InChIKey: VPDOFDIMLWTJJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant human cytosolic PTPepsilon expressed in Escherichia coli BL21 (DE3) using E527-P-Q-pY530-Q-P-G-E-N-L536 as substrate after 60 mins by malachite green assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.52, ALogP 5.28, HBA 6, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): Nc1ccc(Nc2nc3ccccc3nc2C(=O)[O-])cc1.[K+]
InChIKey: VGJNKCDKCIPENQ-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 2.65, HBA 5, HBD 3, PSA 101.13, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)c2ncnn12
InChIKey: CIXBAFMBCRIXFP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 346.73, ALogP 1.57, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O
InChIKey: JARLZQQNQKOMSB-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.48, ALogP 3.78, HBA 6, HBD 2, PSA 103.08, QED 0.56
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCC3)cc2)Oc2ccc(O)cc21
InChIKey: MCHMIAOISTZARG-BVFFRPSBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.54, ALogP 5.64, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2F)c1.O=CO
InChIKey: MJLCGOHHRAZHRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 596.73, ALogP 3.6, HBA 9, HBD 1, PSA 100.13, QED 0.4
Compound (SMILES): CC(=O)Nc1ncnc(N2CCCC(NC(=O)COc3cccc(Cl)c3)C2)c1-c1ccccc1
InChIKey: VCDUNACWYQCZJY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human mitotic kinesin Eg5 motor domain (1 to 368 residues) assessed as reduction in steady-state basal ATPase activity using ATP as substrate by pyruvate kinase/lactate dehydrogenase enzyme coupled assay
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 479.97, ALogP 3.92, HBA 6, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): COc1cc2nc(/C=C/c3ccc(F)cc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: PWFVPSFIXGCFDD-VMPITWQZSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 515.61, ALogP 3.36, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-ZJBPFHOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)CC(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: IMJGFZMIQPAOHN-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.04, ALogP 4.28, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QRLIJDGVRXVHQD-UVMPBBQUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 554.72, ALogP 2.3, HBA 8, HBD 6, PSA 156.91, QED 0.26
Compound (SMILES): CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1
InChIKey: GGGQAINRVWEOJV-QWHZDKJVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.92, ALogP 3.9, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1
InChIKey: ZJJDCZAMSDWKAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.79, ALogP 6.25, HBA 10, HBD 1, PSA 108.48, QED 0.1
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC(=O)Nc2cccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)cc1
InChIKey: XZUDPTJWYNWMBO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 853.4, ALogP 8.13, HBA 13, HBD 7, PSA 220.7, QED 0.05
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: ZLMVJRZMWYRZHL-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.07, ALogP 4.96, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)OC(C)(C)C)cc3)c2)n1
InChIKey: DXABPVKMIXRUBK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 494.62, ALogP 5.75, HBA 7, HBD 2, PSA 102.44, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: YXDUCEZSXPKKPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cccc(N)n2)c1
InChIKey: NAKYNJKKYDJABY-AWEZNQCLSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.46, ALogP 1.51, HBA 6, HBD 3, PSA 128.17, QED 0.71
Compound (SMILES): COC(=O)c1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
InChIKey: KJXCXPHJVBLNLH-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.48, ALogP 5.28, HBA 5, HBD 0, PSA 65.74, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(NC(C)=O)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ICBJQGXKICJHEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 599.62, ALogP 4.6, HBA 9, HBD 2, PSA 141.63, QED 0.3
Compound (SMILES): O=C(NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)C1CCCN1C(=O)OCc1ccccc1
InChIKey: BILMCBQAMUKVRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.04, ALogP 2.93, HBA 10, HBD 2, PSA 148.11, QED 0.34
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3F)cc21
InChIKey: FMLRUHQFPJCTNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 4.78, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1C(=O)c1ccncc1
InChIKey: TYKVTTBLKRMDNO-XDBKRARRSA-O
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 849.51, ALogP -2.27, HBA 20, HBD 9, PSA 394.75, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: VYCMKIJKBUVUBL-KJWUJUMESA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreas carboxypeptidase A using N-4-(methoxyphenylazoformyl)-Phe-OH as substrate measured after 5 mins by colorimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 561.68, ALogP 1.42, HBA 6, HBD 7, PSA 185.96, QED 0.24
Compound (SMILES): CCOC(=O)CSc1nc(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c(C#N)c(-c2ccc(F)cc2)n1
InChIKey: ONUSZALGKSAWRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 569.57, ALogP 5.84, HBA 9, HBD 2, PSA 151.08, QED 0.13
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1
InChIKey: GGSBCIHJHQMJEB-KBMIEXCESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 585.66, ALogP 3.16, HBA 7, HBD 1, PSA 105.46, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JQBYONWPMFMXHD-SFELZCCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1385.63
Compound (SMILES): CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
InChIKey: JHUDBMMZTGBDJG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT domain (unknown origin) using Biotin-C6-GRGKGGKGLGKGGAK as substrate pretreated with enzyme for 30 mins followed by incubation with substrate for 1 hr by radiometric scintillation proximity assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.54, ALogP 3.46, HBA 3, HBD 2, PSA 85.51, QED 0.52
Compound (SMILES): CCOc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: LVVOAGXWCMWRSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 345.42, ALogP 2, HBA 5, HBD 1, PSA 84.99, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(CNC(=O)/C=C/c3ccc(Cl)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: BPTZIKGWGZUMMF-OVCLIPMQSA-N
Target: Topoisomerase I (SINGLE PROTEIN), Bos taurus
UniProt: Q2HPH0
Assay: Inhibition of calf thymus topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.96, ALogP 6.37, HBA 3, HBD 2, PSA 67.01, QED 0.28
Compound (SMILES): N[C@@H]1CCC[C@@H](C(=O)Nc2ccc3[nH]nc(Nc4cccc5ccccc45)c3c2)C1
InChIKey: WKHKPYJZGLRMEQ-IAGOWNOFSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.5, ALogP 4.92, HBA 4, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: XUIOPOJBANRNNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.47, ALogP 4.95, HBA 9, HBD 2, PSA 114.91, QED 0.17
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: WUOGDMCTFYTJQA-FYTMPNSFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)NC(=S)N3)CCCC2
InChIKey: QIFFNLGFMAGFRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 328.42, ALogP 3.07, HBA 3, HBD 3, PSA 62.97, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N[C@@H]1CCN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1=O
InChIKey: RUCFYHPHUVZJBB-CYXNTTPDSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.66, ALogP 3.47, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2nccs2)CC1
InChIKey: BPCIWLGINCOGSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 467.5, ALogP 3.21, HBA 6, HBD 1, PSA 82.19, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: QBESBCLPXWEVKL-PUEDFKRLSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 697.92, ALogP 1.78, HBA 7, HBD 5, PSA 183.04, QED 0.29
Compound (SMILES): O=C(O)C1CC1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): CCCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1
InChIKey: XLUOMKONRFLXKZ-DEDYPNTBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.45, ALogP 3.7, HBA 3, HBD 2, PSA 59.64, QED 0.48
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccccc4Cl)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: PQNPSDFWMXINJO-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 599.14, ALogP 6.32, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)s2)cc1
InChIKey: VLGYMHQESOADRB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 488.61, ALogP 4.87, HBA 5, HBD 1, PSA 70.08, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1
InChIKey: CUMFGWIRHJJSSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2ccc(N=Nc3ccccc3)cc2)C1
InChIKey: WUOGDMCTFYTJQA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 361.45, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
InChIKey: LCJSUUXDTVNFHO-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), kinase buffer (final 20 mM HEPES, pH 7.5, 10 mM MgCl2, 20 mM β-glycerophosphate, 1 mM dithiothreitol, 20 μM ATP, 5 mM Na3VO4) and 1 μCi of [γ-32P]ATP (omitted for cold in vitro kinase assays analyzed by mass spectroscopy) for 30 min at 30° C. Reactions were stopped with 10 mM EDTA and Laemmli sample buffer. Samples were resolved by 4-12% NuPAGE gel, and visualized by autoradiography. The positional scanning peptide library assay was performed according to published methods (Hutti et al., Nat. Methods 1, 27 (2004); Turk et al., Nat. Protoc. 1, 375 (2006)). Labelled peptide libraries were spotted onto avidin-coated filter sheets (SAM2 Biotin Capture Membrane, Promega, Madison, Wis.), which were washed, dried, and exposed to a phosphoimager screen.
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 605.62, ALogP 8.24, HBA 5, HBD 1, PSA 73.22, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)CSC(=S)N/N=C/c2cccc(C)n2)cc1
InChIKey: IYKJHQUCYYNYDE-VCHYOVAHSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.49, ALogP 2.98, HBA 6, HBD 2, PSA 75.61, QED 0.46
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2C[C@@H](C)OC[C@H]2C)CN1
InChIKey: JEKSKAVJRYXSIC-PIXQIBFHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 523.7, ALogP 3.21, HBA 6, HBD 1, PSA 60.94, QED 0.63
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1[N+](=O)[O-]
InChIKey: PSUZAVWQNLLERQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.37, ALogP 3.22, HBA 7, HBD 2, PSA 115.45, QED 0.26
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: ISPREAAPOOZXHY-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 287.29, ALogP 2.77, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: IZMBESAVJVDNHL-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 603.62, ALogP 5.78, HBA 9, HBD 2, PSA 107.22, QED 0.16
Compound (SMILES): N#C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: NIPVOZTXTNRTJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 261.16
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: PGFMQWQPHIDRMC-ASDGIDEWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 699.86, ALogP -1.11, HBA 8, HBD 12, PSA 289.53, QED 0.07
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1CCCc2ccccc21
InChIKey: UYTFGEYBBLGAQS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.36, ALogP 4.54, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C#N)cc1OC.[Br-]
InChIKey: XXFUZCXEOSOUQW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.9, ALogP 4.38, HBA 4, HBD 0, PSA 63.2, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: DERVNKULTWJINM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.92, ALogP 2.77, HBA 7, HBD 2, PSA 115.21, QED 0.57
Compound (SMILES): Cc1cccnc1NC(=O)CNC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: VAZCDQZLZBPBPV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.46, ALogP 4.41, HBA 5, HBD 3, PSA 96.01, QED 0.49
Compound (SMILES): COCCc1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: IWDCKKCWJAIAGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 19140 nM (pChEMBL 4.71999979019165)
Descriptors: MW 403.43, ALogP 5.4, HBA 6, HBD 2, PSA 84.95, QED 0.4
Compound (SMILES): Cc1ccccc1C[n+]1cccc(Cn2c3c(c4ccccc42)CCCC3)c1.[Cl-]
InChIKey: GLIZIUTZBCOQKM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: SQGZNMICJPEXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.78, ALogP 2.42, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): Brc1cccc(COc2cccc(Br)c2)c1
InChIKey: NWSSBEJIYNYLGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.03, ALogP 4.79, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): CC(C)c1nc(CN2CC[C@H](c3ccccc3)C2)cs1
InChIKey: ONRIUGIEGUMONQ-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 286.44, ALogP 4.26, HBA 3, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(CO3)[C@H]2C/C=C2/C(=O)OC[C@H]2O)[C@]1(C)CO
InChIKey: MMSUDXPTHLZGGS-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 480.72
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JWTAVCCBRNOCAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.39, ALogP 4.86, HBA 3, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): CC1=C(c2cccc(S(C)(=O)=O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: MXBBPIJEMQRQDA-JDLBOKMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.69, ALogP 5.97, HBA 6, HBD 1, PSA 76.07, QED 0.4
Compound (SMILES): Nc1ccc(O)c2ccncc12
InChIKey: BCIFJDGSMDSLLM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): Nc1nc(NCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)nc2nc(-c3ccco3)nn12
InChIKey: NSSXICGPNXURNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 0.5 hrs
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 460.45, ALogP 1.25, HBA 11, HBD 3, PSA 170.4, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
InChIKey: LFOZAGZOWUEXKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST/His6-fused ALK C1156Y mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr by Z-LYTE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 614.17, ALogP 5.07, HBA 10, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)cc1I
InChIKey: YIJPPZLRFBTYOM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 645.32, ALogP 6.94, HBA 4, HBD 0, PSA 42.68, QED 0.17
Compound (SMILES): Cc1ncc2c(n1)CCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: MQDSVUVQHHLGMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.4, ALogP 1.38, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(CO)cc3)ccc12
InChIKey: PMZGGKOETSVBSK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.56, ALogP 5.94, HBA 3, HBD 2, PSA 62.22, QED 0.53