lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C1CCCO1)C2.O=C(O)C(F)(F)F
InChIKey: PSYJCWGOWQQQBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 501.58, ALogP 3.69, HBA 7, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: CSXZXOBNKKZQOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2338.4 nM (pChEMBL 5.630000114440918)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: ZALQBEVDZYGSAD-ZXRKZBAXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 799.15, ALogP 4.03, HBA 8, HBD 5, PSA 189.23, QED 0.09
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIKey: MMAYFDARSFNYIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.54, ALogP 4.1, HBA 6, HBD 2, PSA 113.92, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)nc1)C(=O)NC1CCNC2(CCCCC2)C1
InChIKey: YYHQLEBWEXXFGZ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.3, ALogP 2.35, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1-c1ccc(=O)n(C)c1
InChIKey: AXHJYQWRTVUTDO-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.48, ALogP 5.23, HBA 7, HBD 2, PSA 95.06, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: BYKHTIOSKYXLQC-QRBWNZBVSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21 (DE3) using 4-Mu-GlcNAc as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 517.6, ALogP 0.09, HBA 9, HBD 5, PSA 148.43, QED 0.22
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1
InChIKey: BAZBOZQOMNXQRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 514.94, ALogP 6.11, HBA 6, HBD 2, PSA 99.24, QED 0.29
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(CCOc2cccnc2)CC1
InChIKey: XZGWAEHXRURBSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.41, ALogP 2.66, HBA 5, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): c1ccc(CN[C@H]2CC[C@]3(CC2)OCCc2ccccc23)cc1
InChIKey: PNRITCOEFRSXMM-TYKWCNGQSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 307.44, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n[nH]c2N1
InChIKey: WXPFAKWJZXQMPR-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.8, ALogP 3.95, HBA 5, HBD 3, PSA 94.14, QED 0.56
Compound (SMILES): NCc1ccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)cc1
InChIKey: PLJIWORBUOCLMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.49, ALogP 3.81, HBA 7, HBD 2, PSA 100.05, QED 0.55
Compound (SMILES): C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1
InChIKey: NILMOKKCRYNYKK-CUNXSJBXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome beta 5i (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.7, ALogP 3.77, HBA 4, HBD 4, PSA 116.4, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: JGNCNQKABRENOW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.56, ALogP 4.54, HBA 4, HBD 2, PSA 64.26, QED 0.48
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(N3Cc4ccccc4C3)ncc2F)C1
InChIKey: GAWIURGBHVMFNQ-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.39, ALogP 2.03, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): NC(=O)C1(NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)CC1
InChIKey: BCUVRIUMMZNCNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.46, ALogP 1.13, HBA 6, HBD 4, PSA 145.13, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: XJIDIUAHQQYNEF-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2C[C@@H](O)[C@@H](O)C2)cc1
InChIKey: PGUKRYZTPFFXSS-RTOPAQNCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.49, ALogP 2.12, HBA 6, HBD 3, PSA 90.62, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccc(Br)cn1
InChIKey: CICRABDSFXIZER-PMERELPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 581.51, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.17
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1
InChIKey: SCTHBPVRMHXZBW-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.38, ALogP 4.79, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC(C)[C@@H]1O[C@H]2[C@@H](O1)C1=C([C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)CC[C@]1(C)[C@@]1(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]21
InChIKey: GMCPDTTYWMIGOV-ARGYATHLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 560.82, ALogP 5.81, HBA 6, HBD 3, PSA 96.22, QED 0.35
Compound (SMILES): Cn1ccc2ccc(-c3ccc4c(c3)N(Cc3cccc(C(=O)O)c3)CC4)cc21
InChIKey: ZPLUORLJRHDTLS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 5.11, HBA 3, HBD 1, PSA 45.47, QED 0.53
Compound (SMILES): O=C(CCc1cccc(OCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: RHBIZKTZGOSQNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 429.56, ALogP 5.43, HBA 4, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCOC(=O)[C@@H](C)N[P@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: YGSLLMNEAQXTQJ-VYBGJCFVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CNCC(O)CN1CCc2cc(Br)ccc2C1
InChIKey: IJWLFSVWNBIZGW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.21, ALogP 1.39, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: XANIWDNIBGABPW-GQNMWPQZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 expressed in HEK293 cells incubated for 16 to 24 hrs by FRET assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 504.5, ALogP 2.38, HBA 10, HBD 2, PSA 133.2, QED 0.54
Compound (SMILES): C#CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: XKSPABQUHUIMFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 469.46, ALogP 1.93, HBA 6, HBD 2, PSA 128.65, QED 0.26
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5c(F)cc(Cl)cc5F)cc4)c12)CCC3
InChIKey: HHLNPIHQEIOXDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.88, ALogP 4.6, HBA 5, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc(-c2ccc3nc(C(c4nnc(CNS(N)(=O)=O)o4)S(=O)(=O)Cc4ccccc4)sc3c2)cc1
InChIKey: WHRXSLZLOPSMQN-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 628.71, ALogP 3.52, HBA 11, HBD 3, PSA 196.47, QED 0.21
Compound (SMILES): C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cn2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIKey: MXVRFXSOBVJBMX-HNAYVOBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 419.46, ALogP 1.77, HBA 7, HBD 2, PSA 125.9, QED 0.54
Compound (SMILES): CCCC(CCC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIKey: ZXIJQUDVFWUYHK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 311.47, ALogP 5.48, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc([C@@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1
InChIKey: NUBDRPQBGZCJGC-BGYRXZFFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.59, ALogP 3.86, HBA 8, HBD 2, PSA 135.54, QED 0.37
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: RPJSATAUMOQNSS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.67, ALogP 4.19, HBA 5, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: NKLBOHKCOCFKBI-JODKNOQASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 563.76, ALogP 3.77, HBA 7, HBD 3, PSA 131.19, QED 0.35
Compound (SMILES): Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1
InChIKey: QJFXAWTUFRGEDO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.57, ALogP 3.7, HBA 6, HBD 1, PSA 105.39, QED 0.41
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccccn2)s1
InChIKey: DBKIRVFBRJWFKJ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 254.34, ALogP 1.43, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cccc(OC)c1C
InChIKey: OBGSZPABGGMAKH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.51, ALogP 3.54, HBA 8, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)c(OCCn4ccnc4C)cc3[nH]c2=O)ccc1C#N
InChIKey: IMQHFYKANZVMLZ-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.95, ALogP 4.82, HBA 7, HBD 2, PSA 104.96, QED 0.38
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cccnc2)cc1)C1CCCC1
InChIKey: WJUCIXIGHFBKRK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human PTGES
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.56, ALogP 5.99, HBA 3, HBD 2, PSA 79.29, QED 0.45
Compound (SMILES): N#Cc1ccc(S(=N)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(Cl)c1
InChIKey: FBYGBFFBKQYSOW-IOUYGMNISA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.39, ALogP 2.07, HBA 7, HBD 3, PSA 142.55, QED 0.59
Compound (SMILES): COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: DJIVSTFQGOLPFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.45, ALogP 4.07, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)C(=O)N2C[C@@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)C2)cc1
InChIKey: YOHMTRLWQJMOJM-XXMJABEMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 841.1, ALogP 8.07, HBA 10, HBD 1, PSA 154.61, QED 0.05
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O
InChIKey: GBCLVAWSOQENHD-HYXAFXHYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIKey: XPTJGPDBFDXBFO-RMAIYOACSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 760.83, ALogP 5.55, HBA 13, HBD 0, PSA 174.87, QED 0.19
Compound (SMILES): CCC(O)CNc1cc2c3c(cccc3c1)C(=O)N2
InChIKey: DVQNIUTWDCFRDD-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C)Biotin as substrate preincubated for 30 mins and measured after 1 hr by AlphaScreen method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 256.3, ALogP 2.59, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): Cl.O=S(=O)(/C=C/c1ncccc1Cl)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: CIWSXJLEOKAFAY-OHGISNTKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.93, ALogP 3.28, HBA 6, HBD 0, PSA 68.73, QED 0.61
Compound (SMILES): CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
InChIKey: KXKXMYNKIGEJRT-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.85, ALogP 3.16, HBA 7, HBD 2, PSA 106.51, QED 0.63
Compound (SMILES): O=c1cc(NCCc2cccc(Cl)c2)[nH]c(=O)[nH]1
InChIKey: JZNDIRMSELYPKW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 265.7, ALogP 1.37, HBA 3, HBD 3, PSA 77.75, QED 0.78
Compound (SMILES): Cc1cc(O)cc2oc(=O)c(C(=O)CCN3CCOCC3)cc12.Cl
InChIKey: DRZABVTVNSKFGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 98490 nM (pChEMBL 4.010000228881836)
Descriptors: MW 317.34, ALogP 1.71, HBA 6, HBD 1, PSA 79.98, QED 0.68
Compound (SMILES): CN1CCc2ccc(OCCCN3CCC(=O)CC3)cc2C1=O
InChIKey: MPAZJSZGSCYEKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 316.4, ALogP 1.75, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1
InChIKey: PUDLNZRUKBMEEM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.3, ALogP 6.37, HBA 6, HBD 2, PSA 84.95, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: RAMGIBJKRMGTNC-ZAFJSCNQSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4497.01
Compound (SMILES): O=S(=O)(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccc(-c2ccccn2)s1
InChIKey: PZDDUDZNEJPDLV-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 464, ALogP 4.67, HBA 7, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCCN(c3ccccn3)CC1)C2
InChIKey: RVMUAKCKCUJBKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 339.46, ALogP 3.54, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BJKLRHWIERJBOW-SGXJHSJESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3058.62
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC/C=C/c2ccc(F)cc2)CC1
InChIKey: DJBHHEQBMOYWRH-HNQUOIGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 359.87, ALogP 4.87, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)c1
InChIKey: OHKNHQPNHFCKKF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.48, ALogP 4.66, HBA 8, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3cccc(F)c3)c2)cc1
InChIKey: SSIIMVCXNBYHOC-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.51, ALogP 4.94, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): O=C1C(O)=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: YVSSKYRZGDZBSW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.82, ALogP 3.31, HBA 5, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: AXZXBQINGWHDGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)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](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O)C(C)C
InChIKey: CKDPAKIJWJSMHM-XZQQYDQVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2469.82
Compound (SMILES): CCC[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC)ccc32)C1=O
InChIKey: IDOMLNQOKJRZNQ-SKCUWOTOSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.59, ALogP 3.7, HBA 5, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): N#Cc1ccc2cc(-c3nc4n(n3)CCCC4c3ccccc3C(F)(F)F)[nH]c2c1
InChIKey: IRHFDODITIAWMC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.4, ALogP 5.24, HBA 4, HBD 1, PSA 70.29, QED 0.49
Compound (SMILES): O=C(CCc1ccc(-c2cccc(F)c2)cc1)N1CCCC1
InChIKey: NFOGOSDSYZEKLW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 297.37, ALogP 4.05, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Br)cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: YPDWMQWFDORYCF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 666.63, ALogP 5.11, HBA 11, HBD 2, PSA 140.47, QED 0.16
Compound (SMILES): Cc1cc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)ccc1Cl
InChIKey: IARSEIRVTAVNDY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 476.98, ALogP 5.36, HBA 4, HBD 2, PSA 62.81, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCC3)cccc12
InChIKey: QECQIZIVMWVPGS-VWLOTQADSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 521.68, ALogP 4.77, HBA 4, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCO[C@@H]4c5cc(O)ccc5OC[C@H]43)cc2N1
InChIKey: DTLUAUCSESZJOW-ZJSXRUAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.5, ALogP 3.27, HBA 6, HBD 2, PSA 80.26, QED 0.69
Compound (SMILES): Cc1c(N2CCN(C)[C@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
InChIKey: XLKQZRUVEDVWLN-MRXNPFEDSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.09, ALogP 3.47, HBA 7, HBD 1, PSA 103.17, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ncc1O2
InChIKey: NYMBODYJBLNSJD-KRWDZBQOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.38, ALogP 3.97, HBA 6, HBD 2, PSA 109.44, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: YRJGPBJUPKOISJ-QYOOZWMWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 555.91
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: LGDZNUPYXZBYCS-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 20170 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.72, ALogP 4.61, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1
InChIKey: AAJCYJCNQUYQTH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.25, ALogP 5.31, HBA 4, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(S(C)(=O)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: JQGGWBFZQGVBFC-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 673.73, ALogP 3.95, HBA 9, HBD 1, PSA 110.64, QED 0.27
Compound (SMILES): O=C(NCc1ncc[nH]1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: LUQXOKVPLPOASN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 381.47, ALogP 2, HBA 6, HBD 4, PSA 111.38, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1
InChIKey: FVJCCQFNTLHMBJ-MXNGAVTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 440.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 618.51, ALogP 5.72, HBA 5, HBD 3, PSA 133.96, QED 0.26
Compound (SMILES): C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1
InChIKey: VOVPPVIWFOTZMW-UZTOHYMASA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.52, ALogP 4.99, HBA 4, HBD 2, PSA 72.88, QED 0.47
Compound (SMILES): Cc1ccsc1C1(N(C)C)CCC2(CCN(C(=O)CC(C)C)C2)CC1
InChIKey: JMDXYPSUGVCCHS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 362.58, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(N3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: QGVUOVIRDCXIHC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCN)CC2)n1
InChIKey: VYEYNLSRVXXGPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL (unknown origin) by TR-FRET assay
Measurement: Ki = 0.103 nM (pChEMBL 9.989999771118164)
Descriptors: MW 575.14, ALogP 3.31, HBA 11, HBD 3, PSA 130.76, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(=O)OC)C(C)(C)C)c2cccnc21
InChIKey: YHYNBTBPSJQQAN-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 359.47, ALogP 3.54, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
InChIKey: JOFQASHOJZNENS-OYEZVYLDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 903.13, ALogP 4.89, HBA 12, HBD 6, PSA 232.41, QED 0.05
Compound (SMILES): COCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ASJKJRLGRZGMDR-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 487.96, ALogP 4.64, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): CCOc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1
InChIKey: QKPHMHGXXVLNMK-YTTGMZPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 586.73, ALogP 5.13, HBA 6, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)c(C)c1
InChIKey: WEAFESVAWZFMBS-QHCPKHFHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.59, ALogP 4.1, HBA 5, HBD 2, PSA 115.22, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C(=O)c4ccccc4)c3c2)cc1OC
InChIKey: IRWLPNZSVDAUQU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 358.4, ALogP 4.48, HBA 4, HBD 1, PSA 64.21, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: CXMZGAFUFUBWDO-ALJOXGSXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 691.86, ALogP 2.42, HBA 10, HBD 4, PSA 184.67, QED 0.15
Compound (SMILES): O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc2ccccc2)N1
InChIKey: JYKLPRVNXSFXRG-AWCRTANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.73, ALogP 4.22, HBA 4, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): Cc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: DHANRKGLGYXNOD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 289.73, ALogP 1.55, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): Cc1ccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c(F)c1
InChIKey: AHRDHDBNZVWQLM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 141.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.43, ALogP 3.83, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: SESFNXAWRVTOMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.51, ALogP 5.15, HBA 6, HBD 1, PSA 83.82, QED 0.49
Compound (SMILES): C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZNXLICZXDMCRBT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1.Cl
InChIKey: DQXFOLCDYKWSIT-GNAFDRTKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53