lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: HNDGUVPQWKERKM-ONEGZZNKSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.05, ALogP 4.62, HBA 5, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIKey: XWHKPBGXRDTUHZ-FUHXMMTFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1994.9
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UFAUCOPNKSUVRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.6, ALogP 4.65, HBA 7, HBD 3, PSA 98.41, QED 0.22
Compound (SMILES): CN1CCc2sc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2C1
InChIKey: ZTCIUICUZCKHHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 312.4, ALogP 2.38, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3c(C)nccc23)c1
InChIKey: SXYYNUYEBDDJIK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 263.3, ALogP 3.44, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12
InChIKey: DPGOQYYAHWEROP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of inactivated state of recombinant human NaV1.5 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential by PX automated voltage clamp method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.55, ALogP 3.57, HBA 6, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccncc3)nccc2c1N(C(=O)OCC)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HAVOISWIAUIRRF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 532.45, ALogP 6.91, HBA 7, HBD 1, PSA 106.79, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-KUXCXQDQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3C(F)(F)F)cn2)c1
InChIKey: MZMHTIGRGQLMHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 361.32, ALogP 3.9, HBA 4, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCc3ccccc3C(F)(F)F)cn2)c1
InChIKey: OQLLMIKQRVHOSV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 390.37, ALogP 3.45, HBA 5, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: FZYPSCWQRUZING-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.48, ALogP 2.62, HBA 6, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): O=c1cc(Sc2cccc(F)c2)[nH]c(=O)n1O
InChIKey: LDKJJCMTYSYKGC-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 1.06, HBA 5, HBD 2, PSA 75.09, QED 0.62
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ccc2nccn12
InChIKey: UYMWVLXWMJCALD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 355.4, ALogP 5.55, HBA 5, HBD 0, PSA 52.56, QED 0.43
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: VQWRERKTQFNERF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.59, ALogP 6, HBA 6, HBD 1, PSA 66.3, QED 0.51
Compound (SMILES): Clc1ccc2c(-n3cc(CCCCN4CCN(c5c6c(nc7ccccc57)CCCC6)CC4)nn3)ccnc2c1
InChIKey: INGXJEFOCXISLZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 66680 nM (pChEMBL 4.179999828338623)
Descriptors: MW 552.13, ALogP 6.04, HBA 7, HBD 0, PSA 62.97, QED 0.23
Compound (SMILES): Cc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: NDVMZPHNWJYELF-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.5, ALogP 0.74, HBA 9, HBD 1, PSA 115.95, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccnc2)c1
InChIKey: PXCCUUDXLVUZQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CN(C)CCOCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CGBVLABAVLQTCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 304.35, ALogP 1.22, HBA 6, HBD 1, PSA 80.48, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C(C)C)cn23)CC1
InChIKey: FJBQPIYGCVOXGG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 446.38, ALogP 4.49, HBA 5, HBD 0, PSA 53.74, QED 0.59
Compound (SMILES): CNc1ncc(-c2cncc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cn1
InChIKey: JUDVEJXSICOCSW-SNVBAGLBSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 11939.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.25, ALogP 5.17, HBA 5, HBD 1, PSA 59.93, QED 0.61
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LLHVPOZSDLIOSU-LVHFVNTRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of PLC
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 739.37, ALogP -4.21, HBA 20, HBD 9, PSA 362.44, QED 0.07
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)NS(C)(=O)=O)cnc2N2C3CCC2CN(C)C3)cn1
InChIKey: RSCJTJIKINXWDW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 638.7, ALogP 3.4, HBA 10, HBD 3, PSA 149.52, QED 0.35
Compound (SMILES): Cc1cc(Cn2c(=O)n(CC#N)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: BNDJJMWZULZDLP-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.5, ALogP 0.61, HBA 9, HBD 1, PSA 131.78, QED 0.59
Compound (SMILES): CCCc1nn(C2CCOC2)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: GSPBFTXGSHGZCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.44, ALogP 2.64, HBA 10, HBD 2, PSA 158.69, QED 0.51
Compound (SMILES): O=C(N1CCC=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: FKQUPBBZHZMZAO-RUZDIDTESA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.52, ALogP 5.45, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C#N)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: SZWJFTRWJXUMIB-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 510.6, ALogP 3.22, HBA 8, HBD 1, PSA 117.04, QED 0.43
Compound (SMILES): CC1c2c(-c3ccc(O)cc3)c(-c3ccccc3C#N)nn2CC1(C)C
InChIKey: UFJPMGDCRVLIOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 343.43, ALogP 4.94, HBA 4, HBD 1, PSA 61.84, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: WHJJKFVXZNZHBQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 229.24, ALogP 2.28, HBA 3, HBD 2, PSA 72.55, QED 0.85
Compound (SMILES): CC(C)(C#N)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: WVGBTQYOCXBJCI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.37, ALogP 4.82, HBA 8, HBD 2, PSA 112.3, QED 0.51
Compound (SMILES): Nc1nc2oc3ccc(C4=CCOCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: RIFIXUUVXCZMHI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 2, PSA 115.65, QED 0.69
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(Cl)c2)c2nc(-c3ccco3)nn12
InChIKey: DJRSOIJPBWJXST-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 cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.8, ALogP 3.44, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): FC(F)(F)COc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: YYJSZDMWQQRLIO-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.39, ALogP 3.91, HBA 6, HBD 1, PSA 81.51, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)N[C@@H](C)c4ccc(-c5cnccn5)c(Cl)c4Cl)CC3)C2)ncn1
InChIKey: YSWNYLRSBAWRNO-SMSORMJASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as induction of intracellular calcium release after 15 mins by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 628.61, ALogP 7.07, HBA 6, HBD 1, PSA 87.14, QED 0.25
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Br)cc3)nn2)n1-c1ccc(Br)cc1
InChIKey: JGPCBCWPYVLROD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.28, ALogP 5.78, HBA 7, HBD 0, PSA 65.6, QED 0.2
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2
InChIKey: QHTCBKSTMRXBEA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated for 1 hr followed by blood stimulation measured after overnight incubation by flow cytometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 474.61, ALogP 2.83, HBA 6, HBD 3, PSA 103.59, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(C#N)ccn3)cc2)cc1
InChIKey: OACVLQCPGWVPLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 490.59, ALogP 3.84, HBA 6, HBD 2, PSA 129.02, QED 0.49
Compound (SMILES): O=C1CCc2cc(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: VMAHGGSWNXWLAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.53, ALogP 4.61, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): CC(=O)CC(=O)/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: VMVYAMRQMQOCDN-WDZFZDKYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 263.68, ALogP 2.22, HBA 3, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(NC(=O)Nc1cccc(C(=O)O)c1)CC2
InChIKey: APOOVXXMHMKACB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 495.52, ALogP 3.86, HBA 6, HBD 6, PSA 169.75, QED 0.3
Compound (SMILES): COc1cc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)ccc1Cl
InChIKey: WDNVDHFDAHTYMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1ccc(OCC2CC2)c(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1
InChIKey: CLOYPTYRSHJGFE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 3.94, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: WFZPVBVDEJQBDT-SJIPCVTESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using IkappaBalpha-derived 5FAMGRHDSGLDSMK-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by IMAP based TR-FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 662.65, ALogP 7.67, HBA 7, HBD 0, PSA 62.32, QED 0.15
Compound (SMILES): CO[C@H](C)[C@H]1C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC(C)C)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N1C
InChIKey: OGGFEDPKWSSYLC-QSEXLLMGSA-N
Target: Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JWF2
Assay: Inhibition of Gs coupled adrenergic beta2 receptor in HEK293 cells assessed as reduction in isoproterenol-induced cAMP production pretreated for 1 hr followed by isoproterenol addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 944.09, ALogP -2, HBA 16, HBD 6, PSA 305.92, QED 0.09
Compound (SMILES): N#Cc1cnc(Nc2ccccc2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: WANZFSILBGGFDI-HQXCZDPFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat cells transfected with pGL3-IL2 pro 43 plasmid assessed as suppression of IL-2 production after 14 hrs by firefly luciferase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.49, ALogP 3.66, HBA 6, HBD 3, PSA 99.65, QED 0.74
Compound (SMILES): CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](OC(=O)CCCCCCCCCCC(C)C)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O
InChIKey: KKRVPASDNIOSCS-JBYXADMUSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY expressed in Escherichia coli membrane using Park's nucleotide as substrate pretreated for 30 mins followed by substrate addition measured up to 2 mins by fluorescence assay
Measurement: IC50 = 0.0221 nM (pChEMBL 10.65999984741211)
Descriptors: MW 1156.34
Compound (SMILES): CN(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: LMYWODFJWTXJTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 299.29, ALogP 1.69, HBA 6, HBD 2, PSA 109.66, QED 0.69
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1
InChIKey: XRACSVMFYBESAS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 568.63, ALogP 5.26, HBA 8, HBD 2, PSA 99.17, QED 0.34
Compound (SMILES): CCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: ODEVPZPMRYGTNH-UHFFFAOYSA-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 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 385.38, ALogP 2.59, HBA 8, HBD 3, PSA 160.32, QED 0.5
Compound (SMILES): CC1(C)CCSc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIKey: KCVLWXWWPCUVTQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 466.6, ALogP 5.15, HBA 5, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC(C)CNc1nc(NCC(C)C)nc(-c2cccc(N)n2)n1
InChIKey: KXBSNIIOMINIBQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.43, ALogP 2.65, HBA 7, HBD 3, PSA 101.64, QED 0.72
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(C(=O)c3ccccc3)CC2)C1=O
InChIKey: IQEKWTUDUCNREQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 6216 nM (pChEMBL 5.210000038146973)
Descriptors: MW 454.5, ALogP 1.41, HBA 5, HBD 2, PSA 93.19, QED 0.64
Compound (SMILES): CCc1cn2c(nc1=O)O[C@H](COc1ccc(-c3cccc(C)c3C)cc1)C2
InChIKey: IWDQSVVSBRIEPZ-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.46, ALogP 3.93, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)N2CCCCC2)CC12CC2
InChIKey: NBYARQVBEYSQNL-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.51, ALogP 1.59, HBA 5, HBD 1, PSA 85.43, QED 0.86
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCC(=O)O)cccc23)cc1
InChIKey: RJPFNFVEQIIUBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 3.77, HBA 6, HBD 1, PSA 86.99, QED 0.56
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: FDHMWPBLNOXXSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 311.24, ALogP 4.31, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: MXEGCVIDOQGULP-DAFODLJHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433, ALogP 5.29, HBA 4, HBD 0, PSA 24.3, QED 0.47
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C@H](c4ccc(O)cc4O)[C@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O
InChIKey: APPXYONGBIXGRO-QPFJYYDMSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Binding affinity to Mycobacterium tuberculosis PtpB by ITC method
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 692.72, ALogP 7.33, HBA 11, HBD 8, PSA 209.12, QED 0.06
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1
InChIKey: QECSHZAJHGHAOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.59, ALogP 4.58, HBA 4, HBD 2, PSA 92.34, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)NS(=O)(=O)c2ccccc21
InChIKey: FPHHVKFLDQGYQN-LCYFTJDESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 303.31, ALogP 2.34, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3cccc(Cl)n3)n2)ccn1
InChIKey: ZMPPKTRRHWZFFR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.81, ALogP 4.57, HBA 7, HBD 2, PSA 88.51, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC1
InChIKey: NLQNKPGWBWMKPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated for 1 hr followed by blood stimulation measured after overnight incubation by flow cytometry
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 448.57, ALogP 2.4, HBA 6, HBD 2, PSA 94.8, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C)nn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: MKZLVNIZKIFRHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 3.25, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1
InChIKey: ICENTEJZHZWQML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 508.6, ALogP 4.95, HBA 6, HBD 4, PSA 131.86, QED 0.32
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(CO[C@H]4CO[C@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)OC4)cc3)CC2)c1
InChIKey: NRZQPMDZXRLQAF-UKPNQBOSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells assessed as reduction in cortisol level preincubated for 60 mins followed by 11-deoxy cortisol substrate addition and measured after 12 hrs by LC-MS method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 668.6, ALogP 5.06, HBA 9, HBD 0, PSA 109.92, QED 0.24
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: LBFMRUAZAOXJQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 419.44, ALogP 1.66, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(F)c3)c(N)oc12
InChIKey: NDEQJXJZENDREJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 286.24, ALogP 3.3, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): COCC(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: LUBVUPNBKHPQTK-RRKGBCIJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 396.42, ALogP 3.61, HBA 7, HBD 2, PSA 84.85, QED 0.71
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LODWOBAYUQRWKD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: UNBYGYCNSFZBGG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 414.55, ALogP 1.98, HBA 8, HBD 1, PSA 65.99, QED 0.66
Compound (SMILES): C[C@H]1[C@@H](CC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@]3(C)O[C@]24[C@H]1CC[C@@H](C)[C@@H]4C[C@H]3O
InChIKey: DWKWPGCQRLCOJO-HKAWUKKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 944.08, ALogP 5.55, HBA 15, HBD 4, PSA 237.02, QED 0.1
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)N(C)C)cn23)CC1
InChIKey: MOXLBXOGSCJDLD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476, ALogP 2.57, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)cc1
InChIKey: QJJRZILWWXMMQK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.63, ALogP 5.51, HBA 4, HBD 1, PSA 27.74, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: SRMMNLDVKTUNCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 48510 nM (pChEMBL 4.309999942779541)
Descriptors: MW 464.69, ALogP 6.06, HBA 4, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIKey: MVUYWQFICDCDEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.77, ALogP 3.81, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Nc1nonc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OBMCLWGCMDRRJM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKKalpha using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.18, ALogP 2.94, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(C)C(N)=O)cc1
InChIKey: NUXYOIJEKZVSHK-RAGMMEQRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 528.6, ALogP 0.59, HBA 8, HBD 7, PSA 182.57, QED 0.25
Compound (SMILES): CC1(C#Cc2cncc(-c3ccc4c(c3)[C@@]3(COC(N)=N3)c3cc(C5=CCOCC5)ncc3O4)c2)COC1
InChIKey: XHUYEPYYGCRCQO-PMERELPUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human CatD using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 506.56, ALogP 4.03, HBA 8, HBD 1, PSA 101.08, QED 0.52
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: ZCBCSGACSCSXNO-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 441.41, ALogP 0.68, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: YCKJUKSHJPBTIX-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 cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.36, ALogP 2.5, HBA 7, HBD 2, PSA 97.35, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)cc1
InChIKey: BNZQQXCHSCHFQT-QBBQCFRVSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.43, ALogP -1.67, HBA 8, HBD 7, PSA 194.52, QED 0.24
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCc3ccccc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FCPSWXRBBWVDFN-BSQHVMCTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 990.28, ALogP 7.75, HBA 13, HBD 3, PSA 195.43, QED 0.13
Compound (SMILES): CC(C)COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C#N)c(N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)n1
InChIKey: UXBPLRFFIZKKDS-SMABIVBASA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Displacement of PRO-128 from recombinant human N-terminal GST/His6-tagged FGFR4 (391 to 802 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.7, ALogP 3.74, HBA 9, HBD 3, PSA 132.43, QED 0.38
Compound (SMILES): COc1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)OCCO3)c2c1CCO2
InChIKey: QUHJWCHBJBZVQP-IDYLKPADSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.47, ALogP 1.48, HBA 8, HBD 3, PSA 106.84, QED 0.61
Compound (SMILES): Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: RVTSXVZXEGFIPW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 in inactivated condition by manual patch-clamp assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.92, ALogP 3.11, HBA 7, HBD 1, PSA 103.18, QED 0.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC12CC2
InChIKey: BKGKPMLTBUNMAR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.47, ALogP 2.16, HBA 7, HBD 1, PSA 125.33, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: XBXJAQPCGSEDBY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 367.81, ALogP 5.92, HBA 4, HBD 2, PSA 64.08, QED 0.47
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BNAHBHSRYWLZAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 354.77, ALogP 5.01, HBA 5, HBD 2, PSA 76.97, QED 0.54