lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: OTHYXFMWZCVVFD-XUHZYEHWSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1752.06
Compound (SMILES): CS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN)s2)ccc1-c1ccccc1.Cl
InChIKey: FOWKCCDNAIWJAR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)cc4)cc3)c12
InChIKey: NLUXZSOVIDDONO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.44, ALogP 3.11, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): COCCC1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: QZMPTOFKVGAMTP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.65, ALogP 4.43, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: ONMBGJDPYPLDFV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP28 Activity: Each assay was performed in a final volume of 20 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.01% Prionex (0.22 μM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at −20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at −20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 μM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 μM. Final substrate (Ub-Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 10 μL of 2× enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2×Ub-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 μl of 2×Ub-Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 440.55, ALogP 2.63, HBA 7, HBD 3, PSA 96.17, QED 0.56
Compound (SMILES): COC(=O)c1ccc2sc(-c3c(NC(C)=O)sc4c3CCNC4)nc2c1
InChIKey: NJSYETKOWKPPDL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 387.49, ALogP 3.42, HBA 7, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): COC1(c2ncc(F)cc2Br)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: QIMAIJUNIXIXKO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.19, ALogP 3.27, HBA 4, HBD 0, PSA 62.98, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc2c(-c3ccoc3)ccnc2c1O
InChIKey: GIWKGDCTAURPSA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 268.27, ALogP 3.16, HBA 4, HBD 2, PSA 75.36, QED 0.7
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc(F)cc2)c(O)c1CC=C(C)C
InChIKey: NUCFQJUPNPZMMN-XYOKQWHBSA-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 = 17960 nM (pChEMBL 4.75)
Descriptors: MW 370.42, ALogP 4.95, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)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)NCC(N)=O
InChIKey: BENIGKYMHIQOEO-ZJPDLATQSA-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 <= 10 nM (pChEMBL 8)
Descriptors: MW 1591.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4cccc(F)c4)c23)C1
InChIKey: GWMCQFOBQBLDST-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.48, ALogP 4.87, HBA 6, HBD 1, PSA 67.35, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)-c1nc(C#N)c(C#N)nc1C2=O
InChIKey: OGCSYSIOCGKCJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.23, ALogP 1.74, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]ncc34)c2)CCCC1
InChIKey: JNQHXBNUUKHIKV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 292.39, ALogP 3.4, HBA 3, HBD 2, PSA 67.59, QED 0.78
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(CN)CC4)CC1
InChIKey: SZUBFGYTRMWCHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.96, ALogP 3.26, HBA 5, HBD 1, PSA 88.76, QED 0.78
Compound (SMILES): CC1CC(C)CN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIKey: ODXBCOYBIAXPCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.52, ALogP 4.43, HBA 6, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1-c1n[nH]c2nc(-c3ccc(O)cc3)ccc12
InChIKey: SBQQDBGZAQYPQU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 27.05 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.55, ALogP 4.54, HBA 6, HBD 2, PSA 77.51, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: CEWLLKDQQHYNFQ-CONSDPRKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 628.86, ALogP 3.13, HBA 8, HBD 6, PSA 141.18, QED 0.1
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)N1CCC[C@@H]1C(=O)N[C@@H](CSCC1CNC(=O)O1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=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)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: IJYINLKUFYHBGS-NLVNTFOLSA-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 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2458.92
Compound (SMILES): NC(=O)c1ccc(-n2ncc3c(-c4cnc5ccccc5c4)cccc32)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: ZBZHUBPVRCAWTB-AQYVVDRMSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.57, ALogP 5.06, HBA 6, HBD 3, PSA 106.06, QED 0.33
Compound (SMILES): Cc1cc2c(-c3cccc(C(N)=S)c3)cccc2n1C
InChIKey: DSNZNHJKYHYMBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.4, ALogP 3.79, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCC4(CCOC4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: DTCOCLMSGQRADI-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 568.72, ALogP 5, HBA 7, HBD 0, PSA 83.8, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: RXJJNUZQTNCKFP-MUMRKEEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.53, ALogP 0.93, HBA 5, HBD 2, PSA 126.64, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: WVSPXFSGMWZENE-SSUZURRFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 684.2, ALogP -0.68, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccccc3Cl)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: KUASTLUHCIEFTB-CSGPBTBZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 778.31, ALogP 2.23, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): CCN(CC)C1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O
InChIKey: ZCZFTDPHCUPAPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.72, ALogP 2.27, HBA 5, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3s1)CCNC2
InChIKey: FVVILKQMYNDBRB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 605.79, ALogP 4.37, HBA 9, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(C2CCCCC2)n1C
InChIKey: ZKYBMZOPYZKVKJ-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.51, ALogP 5.3, HBA 7, HBD 1, PSA 91.29, QED 0.52
Compound (SMILES): NC(=O)c1ccnc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: VHSHMCZIBYVVRL-UYXXVWEASA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 510.51, ALogP -1.23, HBA 12, HBD 6, PSA 238.61, QED 0.2
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)NN
InChIKey: JWCIAHXGSIKKMH-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 214.65, ALogP 1.1, HBA 3, HBD 2, PSA 64.35, QED 0.45
Compound (SMILES): O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCCO
InChIKey: GBXBXAIBPSCFSO-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.6, ALogP 4.89, HBA 6, HBD 2, PSA 99.6, QED 0.33
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCc3ccc(F)cc3)c2C)n1
InChIKey: LIMXUUQKCLKMHD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 341.35, ALogP 1.64, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NC2CCCOC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: PURCENBDLMFFPC-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 388.54, ALogP 3.2, HBA 6, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CC[C@@H](F)C1
InChIKey: JPGSWTGOWGUNKM-MRXNPFEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 30 mins before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.38, ALogP 3.03, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIKey: TZIXIKQYEAVZNL-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.5, ALogP 4.31, HBA 7, HBD 2, PSA 103.13, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ARGFZRPIYOKWFM-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.06, ALogP 2.15, HBA 5, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: IAJDRVLLLQOHQO-NJOQOYIHSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction in dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide incubated for 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.74, ALogP -0.41, HBA 11, HBD 8, PSA 207.27, QED 0.08
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CCC(=O)N1CCOCC1)C(=O)O
InChIKey: ZULKRSLDMAXVGV-VFADXPBXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) using suc-Ala-Glu-Pro-Phe-pNA as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by proteinase-coupled based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.38, ALogP 0.91, HBA 4, HBD 2, PSA 95.94, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1
InChIKey: LRWXGIDJANFCGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 842.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 421.29, ALogP 5.75, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): Cl.O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(OCC2CCNCC2)c1
InChIKey: QUGHAKQTZHISHS-USRGLUTNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.43, ALogP 4.74, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): COc1cc(C(=O)OCOC(C)=O)c(-n2c(C)ccc2C)cc1OC
InChIKey: GPVRGBLFCIRWLS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 347.37, ALogP 2.79, HBA 7, HBD 0, PSA 75.99, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RZKTVFLXLRAPSQ-KVFPGSKLSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 853.98, ALogP -2.43, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc(-c4ccncc4)cc3)S2(=O)=O)C1
InChIKey: JOWLMIDVPVQKMQ-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): CC(O)(C#Cc1cc(C#N)cc(-n2ccc3cnc(N)nc32)c1)c1nccs1
InChIKey: XXNJNHSBBCCZNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 386.44, ALogP 2.59, HBA 8, HBD 2, PSA 113.64, QED 0.51
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)c2cc1OC
InChIKey: QHYHVIXESYLRQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.44, ALogP 4.57, HBA 6, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): Cn1c(Oc2ccccc2-c2ccc(C(F)(F)F)cc2)cc(=O)n(O)c1=O
InChIKey: ORLZPBHAKQSJDT-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.31, ALogP 3.26, HBA 6, HBD 1, PSA 73.46, QED 0.71
Compound (SMILES): CCN(CC)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN(CC)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: DSUDUVVINJTTMS-BBRNPXLWSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 979.33, ALogP 10.11, HBA 10, HBD 2, PSA 131.08, QED 0.07
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccoc2)c1
InChIKey: GGQCMDHIOMYDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.76, ALogP 5.24, HBA 2, HBD 2, PSA 54.27, QED 0.69
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(COC(=O)CCCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c(C(F)(F)F)n1
InChIKey: XWKXPLRWESMPNJ-LHEWISCISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Kd = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 991.08, ALogP 7.31, HBA 15, HBD 5, PSA 212.98, QED 0.04
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3OC[C@H]2C)C1=O
InChIKey: OGDOIKNJDBANQY-SGANQWHYSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.51, ALogP 2.37, HBA 6, HBD 2, PSA 117.28, QED 0.7
Compound (SMILES): Cc1c(CC(=O)NC2CC2)c2cc(F)ccc2n1CCN1CCOCC1
InChIKey: KCRZAFRPAWFEIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 359.45, ALogP 2.24, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): COCCN1CCN(C(=O)[C@H]2CC[C@H](c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5F)nc(C)nc4cc3OC)CC2)CC1
InChIKey: QFJMMHZAJDLSLP-CEMLEFRQSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 646.73, ALogP 5.92, HBA 8, HBD 2, PSA 105.84, QED 0.22
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(C3CCN(CC(F)F)CC3)ccc21
InChIKey: DZAARYBOGFMWGT-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.52, ALogP 4.62, HBA 5, HBD 1, PSA 67.48, QED 0.5
Compound (SMILES): Cc1cccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)c1
InChIKey: AZGUAMOGUBTAQX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.42, ALogP 2.84, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIKey: VEOFVKMRRKERDB-MOKQZDJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 489.02, ALogP 4.94, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1
InChIKey: ZSMCHLGQBIZRJD-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 447.56, ALogP 3.52, HBA 6, HBD 3, PSA 111.88, QED 0.11
Compound (SMILES): CCOC(=O)Cn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
InChIKey: BTTMBJUVQUXNAF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.85, ALogP 4.48, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): CNC1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIKey: VSNAJJRWPXXBHW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: YEPMWZURWHQLAX-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 488.96, ALogP 5.81, HBA 6, HBD 2, PSA 97.11, QED 0.31
Compound (SMILES): CC(C)(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: FCRSLMLPGRRFJG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.6, ALogP 4.39, HBA 6, HBD 3, PSA 66.05, QED 0.58
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccccc1
InChIKey: PMFJNONNRGFKMC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 275.26, ALogP 0.77, HBA 5, HBD 3, PSA 104.46, QED 0.55
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: OLONXCPERZEYCI-GICMACPYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.98, ALogP 3.97, HBA 6, HBD 1, PSA 94.47, QED 0.54
Compound (SMILES): Nc1c(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)n(-c2ccccc2)c(=O)[nH]c1=O
InChIKey: OZJCVDROTRKHCV-CALCHBBNSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 404.47, ALogP 2.56, HBA 5, HBD 3, PSA 109.98, QED 0.62
Compound (SMILES): Cc1ccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIKey: KNFUPQYGUNLNSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CCCC1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: SWUWLQNCVJVTHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.56, ALogP 4.37, HBA 5, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2F)C1=O
InChIKey: LBUMRHRNIHWDBD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(-c3cnc4cccnn34)cn2)cc1
InChIKey: NVXCHWIKSUXHPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.47, ALogP 1.85, HBA 9, HBD 2, PSA 123.4, QED 0.41
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(F)c4)ccc3s1)CCNC2
InChIKey: UHWWGBOVHNUUAC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 511.65, ALogP 4.44, HBA 8, HBD 3, PSA 88.17, QED 0.23
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: STNYNBUKNRICJW-GMQFBICOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 2361.74
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3C(F)(F)F)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: NMOAPTBTRDJUSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 45150 nM (pChEMBL 4.340000152587891)
Descriptors: MW 473.5, ALogP 3.38, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.N.N
InChIKey: XAOPIFKHPAAJFM-SLJRUNRGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 805.88, ALogP 4.61, HBA 11, HBD 5, PSA 234.12, QED 0.04
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DWNSTWCRZSAVLB-FGTSTTERSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 648.57, ALogP 3.61, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): Cl.Cl.NCC#Cc1ccc(Cl)nc1
InChIKey: KMWAKOKAHWYTAF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 <= 1680 nM (pChEMBL 5.775000095367432)
Descriptors: MW 166.61, ALogP 1.05, HBA 2, HBD 1, PSA 38.91, QED 0.46
Compound (SMILES): CCC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-]
InChIKey: CWJKVFRWJNKFMY-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.21, ALogP -0.29, HBA 4, HBD 0, PSA 95.28, QED 0.31
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCNCC5)c4n3)nnc21
InChIKey: BKDNXYLZMURERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.49, ALogP 2.33, HBA 9, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: VEOHVGGIOZDGJG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: OGBGSTSHRIVBAZ-PZOKILAKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.5, ALogP 5.2, HBA 3, HBD 2, PSA 69.22, QED 0.52
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: VBJNGPHBISORIA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.1, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RIWCFWGTWUBOMI-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 795.17, ALogP 4.56, HBA 7, HBD 7, PSA 221.81, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(C)C)c(C#N)c2N)s1
InChIKey: MLAWPRPQQXNWHU-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 305.43, ALogP 3.62, HBA 6, HBD 2, PSA 78.91, QED 0.85
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: PLOCIYCXSGMYJN-JCNLHEQBSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 506.59, ALogP 3.18, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): Oc1ccc(C#Cc2ccc(O)c3c2C(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc(O)ccc2-3)cc1
InChIKey: UKOSSVYJQBNKNJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.53, ALogP 5.98, HBA 5, HBD 5, PSA 101.15, QED 0.19
Compound (SMILES): CCC(CC)c1noc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: HYLLVLREUAXXFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 322.37, ALogP 4.14, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIKey: UPCQSXZPXDEKNQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.38, ALogP 2.09, HBA 5, HBD 2, PSA 92.67, QED 0.77