lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(O)cc1
InChIKey: OLAUZYXQGNWQCI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.36, ALogP 3.45, HBA 4, HBD 4, PSA 98.66, QED 0.29
Compound (SMILES): O=C(C(F)F)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: FQRWUFKLXWJZFF-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 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 503.45, ALogP 3.63, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)CCc1c(OC(C)C)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: YVPMRSOFZBKSJY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 363.46, ALogP 1.85, HBA 7, HBD 1, PSA 86.35, QED 0.77
Compound (SMILES): O=C(CN1CCCC(Cc2ccccc2)C1)NC1CCN(Cc2ccccc2)C1
InChIKey: QYWDZTYCVJVNMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate pre-incubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.56, ALogP 3.33, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(Nc1nnc(CCSCCc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)[se]2)[se]1)C12CC3CC(CC(C3)C1)C2
InChIKey: QYECWBPEUHPQNQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 706.68
Compound (SMILES): Fc1cccc2c1C(C1CCN(c3nccs3)CC1)n1cncc1-2
InChIKey: WOALNEUXJJGUMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.43, ALogP 3.97, HBA 5, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: ZAMBPFUZFMMKKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 565.46, ALogP 5.53, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: PJMCONKSUHUFFN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of His-tagged DENV2 NS2B-NS3 serine protease expressed in baculovirus infected sf9 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 389.79, ALogP 3.56, HBA 6, HBD 2, PSA 97.85, QED 0.51
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIKey: YBXLQOBTRHFZQO-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): N#CN1CC2CCN(c3ccccc3)C2C1
InChIKey: ZYSDGTUUIZBONB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 213.28, ALogP 1.68, HBA 3, HBD 0, PSA 30.27, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NNC(=S)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FVXJSGNVKFSEIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 368.2 nM (pChEMBL 6.429999828338623)
Descriptors: MW 432.49, ALogP 0.13, HBA 8, HBD 5, PSA 170.05, QED 0.28
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: CIBHWLGHOAYWGR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.47, ALogP 3.33, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N/N=C(\c3ccccc3)c3ccc(O)cc3)cccc12
InChIKey: DSULXLHKQMCWGV-OCEACIFDSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 445.54, ALogP 4.34, HBA 5, HBD 2, PSA 82, QED 0.34
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(F)cc3)nc2[nH]1
InChIKey: UAWDRWOANYZGFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 290.32, ALogP 2.16, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5nonc45)ccc3o2)cc1)c1ccc(Cl)s1
InChIKey: ZBYCFLJRUHMDEN-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 588.05, ALogP 5.35, HBA 10, HBD 2, PSA 157.29, QED 0.25
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-WUAMDXCGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=c1sc2ccc(Cl)cc2n1CCCCN1CCCCCC1
InChIKey: AJQZEAWBIPLGIA-UHFFFAOYSA-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 membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 338.9, ALogP 4.37, HBA 4, HBD 0, PSA 25.24, QED 0.76
Compound (SMILES): O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIKey: BEOVKUPOSOHJTC-BGYRXZFFSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 4.11, HBA 6, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): NCc1cc(=O)c2cc(-c3cnc(C(F)(F)F)nc3)ccc2[nH]1
InChIKey: FGVJELXEWQXDEY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 320.27, ALogP 2.46, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(Cl)cc1C
InChIKey: XNTXNYPFJHLMCU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.29, ALogP 6.31, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3ccnn3)ccc2Br)C1
InChIKey: TYCCKRHDRVLRNM-NSHDSACASA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.31, ALogP 1.71, HBA 6, HBD 1, PSA 97.19, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)ccc4[nH]ncc24)C3)[C@@H](C)C1
InChIKey: MBPPZCHPUVJHGP-BHWOMJMDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.53, ALogP 3.16, HBA 5, HBD 1, PSA 78.01, QED 0.66
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCOCC3)c(Cc3ccccc3)c1COC2
InChIKey: ILCJHYMMPHAUQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.52, ALogP 4.04, HBA 6, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): COc1ccc(/C(CSc2nc3[nH]c(=O)n(C)c(=O)c3[nH]2)=N\O)cc1
InChIKey: CUHDTWNNUAGFTF-GRSHGNNSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR measured after 3 hrs by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.38, ALogP 0.93, HBA 8, HBD 3, PSA 125.36, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DLISTLYUFVETPG-YPCZXWAUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of 2 mM ATP
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 572.11, ALogP 5.49, HBA 6, HBD 4, PSA 115.04, QED 0.2
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc12
InChIKey: ASBPXYDMJRHBDH-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 458.93, ALogP 2.76, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: FFDRWXHSYIKKRK-KLBWWENGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1594.78
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCC1
InChIKey: FKTIPQIDSHVMBO-ONFDFNSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 917.21, ALogP 11.02, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: XGIWRPWCYIUSKL-GFCCVEGCSA-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 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCNS(C)(=O)=O)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: IFEZKPVXFMCRIB-BIENJYKASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 576.45, ALogP 3.45, HBA 7, HBD 3, PSA 118.26, QED 0.38
Compound (SMILES): Cl.Cn1cc2c(nc(NCC3CCC(CN)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CPZBOFFLEUDWJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.46, ALogP 2.45, HBA 9, HBD 2, PSA 112.09, QED 0.55
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)C1=CC3CC4COC(CC=C(C)C)(C3=O)C14O2
InChIKey: IWLDNXUZYJKXGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 52670 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.42, ALogP 3.2, HBA 6, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): C=CC(=O)N1CC/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIKey: SCKXBVLYWLLALY-CZCYGEDCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of human his tagged UCHL5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.4, ALogP 4.24, HBA 6, HBD 0, PSA 123.66, QED 0.37
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: QGOWSPUNHBCKHD-NRFANRHFSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 533.59, ALogP 2.12, HBA 9, HBD 1, PSA 140.99, QED 0.53
Compound (SMILES): CCCn1c(NC(=O)c2ccccn2)nc2cc(C(N)=O)cc(OC)c21
InChIKey: PZYIDZYZMAFGSF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 2.2, HBA 6, HBD 2, PSA 112.13, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: TYQCXWQNDIKSIC-BPLPDJTGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.511 nM (pChEMBL 9.289999961853027)
Descriptors: MW 3433.78
Compound (SMILES): OCCn1c2ccccc2n2cnnc12
InChIKey: KLDMDVDIMNVSFG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 202.22, ALogP 0.68, HBA 5, HBD 1, PSA 55.35, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: SRBIWNSZWWLIQR-IJUSDEDBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2178.59
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc21
InChIKey: CXBZJHBWNIPARM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 553.71, ALogP 5.3, HBA 6, HBD 2, PSA 90.7, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(O)cc32)cc1
InChIKey: IEKXZXBEZOPWQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 8275 nM (pChEMBL 5.079999923706055)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): CC(O[C@H]1CC[C@@]2(CC1)CC(C)(C)CCO2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1
InChIKey: AFJSYFVVKGXGDM-TWQFJDDPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.6, ALogP 5.02, HBA 7, HBD 0, PSA 91.52, QED 0.57
Compound (SMILES): Cc1nc2sc3c(NCc4ccccc4)nn(C)c3c2c(C)c1Cl
InChIKey: RRGGUNBHDQHVMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.88, ALogP 5.07, HBA 5, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-c2ncccn2)c1
InChIKey: QORMSQKMFQXSEN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.41, ALogP 2.21, HBA 5, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-c2coc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: HIZHWRGKJUVCIA-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.16, HBA 6, HBD 3, PSA 100.28, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: JWIZMUWNQBYREI-GKRZNKTRSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2644.11
Compound (SMILES): O=C(NCC1CCCCC1)c1nc2ccccc2s1
InChIKey: KBMFEWDFUMRYOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 274.39, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-NBBHFHAQSA-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 = 4076 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2886.52
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)N1CCOc2ccccc21
InChIKey: LWGKMGJGKOZIKL-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 455.52, ALogP 3.47, HBA 7, HBD 1, PSA 95.5, QED 0.51
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCN(C)CC3)c2)c(O)c1CC=C(C)C
InChIKey: VUASIIQURRWUFE-ZRDIBKRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 23590 nM (pChEMBL 4.630000114440918)
Descriptors: MW 450.58, ALogP 4.57, HBA 6, HBD 1, PSA 62.24, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cc(C3CC3)on2)c1
InChIKey: OJSULHMCUCDFLD-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.47, ALogP 5, HBA 6, HBD 1, PSA 91.39, QED 0.55
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCCCC(=O)O)c2)n1
InChIKey: FLVVTKPZIUFDBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 555.55 nM (pChEMBL 6.25)
Descriptors: MW 394.43, ALogP 3.13, HBA 7, HBD 3, PSA 133.58, QED 0.47
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(C)CC3)cc2oc1=O
InChIKey: AXSXATQECYCTMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 287.36, ALogP 2.88, HBA 4, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccoc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NWOZMHXOJGIQFO-BHKYNAABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at mouse delta opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.54, ALogP 4.12, HBA 7, HBD 1, PSA 81.01, QED 0.42
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)N=C1N
InChIKey: LNUHXFGEOQKKLC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 4.96, HBA 4, HBD 1, PSA 67.92, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)noc1-2
InChIKey: DQMOZOVOFZOKJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 450.54, ALogP 4.41, HBA 7, HBD 1, PSA 91.29, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(/CC(=O)c3ccccn3)C(F)(F)F)c2-c2ccccc2)cc1
InChIKey: VSOFZCSTAVDIHU-COEJQBHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 557.51, ALogP 2.9, HBA 9, HBD 2, PSA 162.29, QED 0.19
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: IXPXEQZTDJHQOU-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.47, ALogP 2.29, HBA 4, HBD 2, PSA 90.49, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
InChIKey: MIIRGIJHJBFFEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 357.42, ALogP 3.65, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: KMCCKZMLWLLARQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 442.27, ALogP 5.74, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)c(Cl)c21
InChIKey: LPHCWTREHFMQPF-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 497.97, ALogP 6.53, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): O=C(NCCc1ccco1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: LGWXJKIJBGJXFX-KRWDZBQOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.34, ALogP 1.11, HBA 4, HBD 2, PSA 82.78, QED 0.81
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCCCNCc1ccc(O)c2ncccc12
InChIKey: WDBMDRGIDBSRRZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 4, PSA 90.04, QED 0.28
Compound (SMILES): COc1ncc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1F
InChIKey: BBGCENTWJMAPEA-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 432.46, ALogP 3.22, HBA 7, HBD 2, PSA 107.95, QED 0.5
Compound (SMILES): COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)c4cccnc4C)cccc23)n1
InChIKey: VVOKUJIAOSWPTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.52, ALogP 4.37, HBA 8, HBD 3, PSA 122.64, QED 0.34
Compound (SMILES): COCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIKey: DQZXDHIRUHBXOB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.82, ALogP 4.62, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CC(C)Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UZZSGLAPZOOSMQ-ZHRQHTTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 503.64, ALogP 3.35, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): O=S1(=O)N(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CCN1CC1CC(F)(F)C1
InChIKey: MZVZERVKLFZKLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 568.38, ALogP 2.54, HBA 8, HBD 3, PSA 136.19, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: UMRWCKJMKFNOBF-FMQUCBEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4nsc5ccccc45)CC3)c2c1
InChIKey: RSOKEJZNEYDAJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.55, ALogP 5.06, HBA 4, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1
InChIKey: CSIZUEVCTQKWSK-QGZVFWFLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alpha-KG as substrate after 60 mins by resazurin based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.92, ALogP 4.4, HBA 7, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc(C)cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KYTKHFUFSCUNOQ-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 843.74, ALogP 7.52, HBA 10, HBD 2, PSA 175.94, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CCC(C2CCCCC2)CC1)C(=O)[C@@]1(C)CO1
InChIKey: YPFSNJHDOODPSG-PURJCYOGSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 741.98, ALogP 5.85, HBA 7, HBD 4, PSA 191.68, QED 0.06
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: DJHPJICVZYBURS-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 = 817.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COCc3ccccc3)c2)s1
InChIKey: QEXVRBCRJKEFSB-IBGZPJMESA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.67, ALogP 3.41, HBA 7, HBD 1, PSA 106.77, QED 0.48
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2cccnc2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: YHNMVGRIQQOWBY-IHOZZYEOSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 3.54, HBA 6, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): CN(C)CCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIKey: UYXZIORNPODPGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.49, ALogP 1.69, HBA 10, HBD 0, PSA 106.27, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: ZKHQWZAMYRWXGA-UHTZMRCNSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2ccc3cn[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: LNZNERORTWAXSB-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.8, ALogP 6.15, HBA 2, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(O)CN3CCNCC3)nc12
InChIKey: BVNYQXTYZOWPMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.69, ALogP 3.51, HBA 9, HBD 4, PSA 114.88, QED 0.18
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)c4ccccc4N)O[C@@]3(C)[C@H]1C2
InChIKey: IOIZTRSQYINERB-NGMJRVLVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.29
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1
InChIKey: IZJGMWBANMJWCM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCN(CCC#Cc1ccc(OCCF)cc1)CC2O
InChIKey: MSJDRICMLZFMPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.46, ALogP 3.38, HBA 4, HBD 1, PSA 41.93, QED 0.78
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: ATQDEGXITFOUNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.38, ALogP 6.32, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CN(C(=O)Cn1ccc2c(Oc3cc(CN)ncn3)cccc21)c1ccccc1
InChIKey: BBSKGHSMXQMELI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 3.35, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F
InChIKey: OBWYKSNOMPMJNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 579.44, ALogP 6.47, HBA 6, HBD 1, PSA 75.94, QED 0.26
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: NLBOCOORONKYKH-BCBBHCBVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2614.96