lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: GMZUNHQCYFRQBT-HKOYGPOVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.38, ALogP 3.18, HBA 6, HBD 2, PSA 120.08, QED 0.45
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1
InChIKey: NLNAFDQBPFOWID-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). 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 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). 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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.42, ALogP 2.86, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIKey: ZZPWPCXHSCJIEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 212.23, ALogP 0.82, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccc(O)cc1
InChIKey: SHWFFEHIZXPZOK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: OFBASLHLTNSWOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 581.64, ALogP 3.82, HBA 8, HBD 1, PSA 92.17, QED 0.34
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)c1ccc(-n2ccnc2)cc1
InChIKey: FERFMGRGXKPKKJ-WEAWZCMZSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 802.84, ALogP 4.2, HBA 12, HBD 5, PSA 248.7, QED 0.03
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ATVNZHMYDXCLKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.48, ALogP 1.29, HBA 6, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccn4)c3)sc2n1
InChIKey: ZAIWWVDIJDDCBP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). 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 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). 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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 472.62, ALogP 3.63, HBA 7, HBD 3, PSA 96.17, QED 0.4
Compound (SMILES): O=C(NC1CCc2cccnc21)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: RDXMFZQPLQVPHF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.47, ALogP 2.36, HBA 6, HBD 3, PSA 100.52, QED 0.41
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIKey: DKMNFVOBUHBSEJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation after 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 634.82, ALogP 5.18, HBA 8, HBD 4, PSA 123.6, QED 0.1
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YZYLLDBQOGKMNX-BYQQZPSGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 816.04, ALogP 2.15, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C
InChIKey: RFLDOZBTPRZTHF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.75, ALogP 7.04, HBA 5, HBD 2, PSA 76.02, QED 0.19
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2
InChIKey: OXJJSKDUGJXXAV-RGEXLXHISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 ITD/D835V double mutant expressed in baculovirus expression system
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 485.61, ALogP 3.08, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6491 nM (pChEMBL 5.190000057220459)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIKey: NDZPRHZISXYFRQ-XPUUQOCRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay of Arginase: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml. To each well of a 96-well microtiter plate was added 40 μl of enzyme, 10 μl of an inventive compound and 10 μl of enzyme substrate (L-arginine+manganese sulfate). For wells that were used as positive controls, only the enzyme and its substrate were added, while wells used as negative controls contained only manganese sulfate. After incubating the microtiter plate at 37° C. for 60 minutes, 150 μl of a urea reagent obtained by combining equal proportions (1:1) of reagents A and B is added to each well of the microtiter plate to stop the reaction. The urea reagent is made just before use by combining Reagent A (10 mM o-phthaldialdehyde, and 0.4% polyoxyethylene (23) lauryl ether (w/v) in 1.8 M sulfuric acid) with Reagent B (1.3 mM primaquine diphosphate, 0.4% polyoxyethylene (23) lauryl ether (w/v), 130 mM boric acid in 3.6 mM sulfuric acid). After quenching the reaction mixture, the microtiter plate is allowed to stand for an additional 10 minutes at room temperature to allow the color to develop. The inhibition of arginase was computed by measuring the optical density (OD) of the reaction mixture at 530 nm and normalizing the OD value to percent inhibition observed in the control. The normalized OD is then used to generate a dose-response curve by plotting the normalized OD values against log [concentration] and using regression analysis to compute the IC50 values.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 216.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VRLYQYUGMVXQLS-ZPPTVDNDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 878.13, ALogP 2.82, HBA 11, HBD 9, PSA 294.45, QED 0.04
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: IMDKPUPZDIHGRY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.92, ALogP 3.47, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1
InChIKey: NIKMWQYDUCMNGX-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Non-competitive inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells using uridine, phosphoenolpyruvate, NADH and varying ATP level by spectrophotometry based pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.32, ALogP 3.69, HBA 6, HBD 2, PSA 92.67, QED 0.34
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: AVRHOZJIMGJSDK-PYDDSSFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 504.59, ALogP 5.73, HBA 8, HBD 1, PSA 86.45, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: UBWVEHUYLMEIJC-LBYXUWKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 552.72, ALogP 4.44, HBA 5, HBD 3, PSA 98.9, QED 0.4
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: SYMILEXMAHCATG-CQSZACIVSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): CN(CCN(C)C(=O)n1cccn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: JZCSJUKKBQNHDL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 378.48, ALogP 3.49, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cnc1OC
InChIKey: ORYFQMZJJLEVHU-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 551.66, ALogP 2.03, HBA 10, HBD 2, PSA 128.68, QED 0.4
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: DBJQFSGRMNBLCL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 545.55, ALogP 0.16, HBA 11, HBD 3, PSA 164.62, QED 0.36
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21
InChIKey: GHSNUWWKAOQNSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 476.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
InChIKey: VVWDXVKKAYFKNL-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: BEAS-2B NQO1 MTT Assay: NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependent two-electron reductions of quinones and protects cells against the toxic and neoplastic effects of free radicals and reactive oxygen species arising from one-electron reductions. The transcription of NQO1 is finely regulated by Nrf2, and thus NQO1 activity is a good marker for Nrf2 activation. On day one, frozen BEAS-2B cells (ATCC) are thawed in a water bath, counted, and re-suspended at a concentration of 250,000 cells/mL. Fifty microliters of cells are plated in 384 well black clear-bottomed plates. Plates are incubated at 37° C., 5% CO2 overnight. On day two, plates are centrifuged and 50 nL of compound or controls are added to the cells. Plates are then incubated at 37° C., 5% CO2 for 48 h. On day four, medium is aspirated from the plate and crude cell lysates are made by adding 13 μL of 1× Cell Signaling Technologies lysis buffer with 1 Complete, Mini, EDTA-free Protease Inhibitor Tablet (Roche) for each 10 mL of lysis buffer. After lysis plates are incubated for 20 min at room temperature. Two microliters of lysate are removed for use in Cell Titer Glo assay (Promega) and MTT cocktail is prepared (Prochaska et. al. 1998) for measurement of NQO1 activity. Fifty microliters of MTT cocktail is added to each well, plate is centrifuged, and analyzed on an Envision plate reader (Perkin Elmer) using Absorbance 570 nm label for 30 min. Product formation is measured kinetically and the pEC50 of NQO1 specific activity induction is calculated by plotting the change in absorbance (Delta OD/min) versus the log of compound concentration followed by 3-parameter fitting.
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 508.6, ALogP 3.71, HBA 7, HBD 1, PSA 114.62, QED 0.37
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: PQGLPXUXVBAMGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 430.46, ALogP 1.8, HBA 5, HBD 2, PSA 89.53, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)nc3sc(-c4ccccc4)nc23)cc1
InChIKey: JVYMQQUYPRGHMF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 4.32, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: ONWFSNLHAZAPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by chemiluminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 431.47, ALogP 3.59, HBA 5, HBD 1, PSA 83.88, QED 0.54
Compound (SMILES): O=C(O)C1CCCCC1Nc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: BWQHRJHBSDILPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.93, ALogP 5.4, HBA 5, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(OC)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: DRHLNSZKPFJMIB-XMSQKQJNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.58, ALogP 3.08, HBA 7, HBD 4, PSA 158.16, QED 0.09
Compound (SMILES): CC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CDIBRSZOZOHBQK-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thioester formation after 8 hrs by Western blot analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.47, ALogP -1.25, HBA 12, HBD 4, PSA 188.7, QED 0.41
Compound (SMILES): COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: TZMPRXBHGFILQT-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 34370 nM (pChEMBL 4.460000038146973)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFOKAYXCDPHYOQ-ZCNNSNEGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 556.63, ALogP -2.47, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma receptor 2 (unknown origin)
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: WTNMZYHEWMPTBP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 639.71, ALogP 7.61, HBA 9, HBD 0, PSA 109.59, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OVZPTLAZBWGCER-HYRVUEKJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Inhibition of Frizzled-7 in HEK293 cells expressing Wnt assessed as reduction in Wnt signaling by firefly luciferase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3590.11
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1NC
InChIKey: JGMHBPTWSHMBCD-FQLPYIGMSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 795.8, ALogP 3.12, HBA 12, HBD 7, PSA 280.21, QED 0.03
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: AHBYNFWXQKNQIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquin as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2N(C)C)cc1O)Cc1ccccc1N(C)C
InChIKey: FQOGHGSTGYDTJK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation after 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 660.9, ALogP 5.29, HBA 8, HBD 4, PSA 111.62, QED 0.1
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: BQHSTPGWZQFYTH-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.48, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.65
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl
InChIKey: VBKIYRVUNXGISY-XFULWGLBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.5, ALogP 3.52, HBA 8, HBD 2, PSA 91.47, QED 0.48
Compound (SMILES): COc1ccccc1CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: XKKPCLVLUQETPF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C2CC2)c2cn[nH]c2c1
InChIKey: GYUZMFRMASYQQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 375.43, ALogP 3.54, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: TWJHLFTWZPQBGL-IDBRVYLJSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 910.09, ALogP -1.62, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: NUEUEJHBAWKCQA-HGSHJSECSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 599.64, ALogP 2.03, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: OLVGYZQTVBDCLJ-WOJBJXKFSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.56, ALogP 2.73, HBA 8, HBD 5, PSA 195.71, QED 0.06
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using Acetyl-Lys (trifluoroacetyl)-AMC) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 685.83, ALogP 6.26, HBA 11, HBD 5, PSA 159.2, QED 0.05
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)OC)c2)o1
InChIKey: LYUSSQBZTIEMCI-GOSISDBHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.5, ALogP 2.58, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1
InChIKey: SLQCIADZTNONHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as inhibition of 5-HT induced inositol phosphate production incubated for 24 hrs followed by 5-HT addition by HTRF assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.42, ALogP 4.52, HBA 2, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)Nc3nnc(-c4ccncc4)s3)c2c1
InChIKey: ONJKXZHDPBIRRB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.4, ALogP 2.7, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5(CNC5)C4)cc3)sc2n1
InChIKey: SFWJLINYXJFWBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). 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 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). 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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.54, ALogP 2.57, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): N#Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: SNJOPDLYIXQGRR-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 439.52, ALogP 3.84, HBA 7, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JWTAYEULHOKPQE-AKJWTYPSSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 923.17, ALogP 3.1, HBA 11, HBD 7, PSA 221.78, QED 0.07
Compound (SMILES): CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)C2
InChIKey: KWUKMWCAXFKKIK-DRUGFRRLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 2695.07
Compound (SMILES): Nc1nc2ccc(C(=O)NCCc3cccs3)cc2s1
InChIKey: JQQOSSGHXFZTHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 303.41, ALogP 2.91, HBA 5, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)c2ccc3nc(N)sc3c2)cc(OC)c1OC
InChIKey: VSAXNYJAYUJMFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.43, ALogP 2.83, HBA 7, HBD 2, PSA 95.7, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: SVSJASXLAQMOSX-XIQIEEFNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1717.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIKey: CDSBRKBGYBCBGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QCHAOISPBKKHFV-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.58, ALogP 2.21, HBA 8, HBD 2, PSA 119.09, QED 0.61
Compound (SMILES): NC1=N[C@@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-VKHMYHEASA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, 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-QEGGNFSNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 684.2, ALogP -0.68, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)C3CC3)n2)cc1
InChIKey: CZGVOIWXXFYRBK-ROUUACIJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.17, HBA 6, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: GWCUTPKXYUYHMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCOCC5)c4)c3C2)cc1C
InChIKey: UJCSDSDXMJZRJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.4, HBA 8, HBD 1, PSA 85.29, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: SCLCAVDKGIIDIR-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 3422.84
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Affinity Phenotypic Cellular interaction (Immunoblotting (phosphorylation of endogenous MOB1; LATS1/2; and YAP in human liver carcinoma (HepG2) cells)) EUB0000178b STK3
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIKey: ZQLLUFSMXSIJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 439.33, ALogP 2.22, HBA 4, HBD 2, PSA 100.7, QED 0.77
Compound (SMILES): O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
InChIKey: HSLVBDMYOQHSSR-KBXCAEBGSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA expressed in Escherichia coli using lactate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.87, ALogP 2.47, HBA 6, HBD 5, PSA 149.98, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
InChIKey: STMYECDZQZYEQH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.81, ALogP 2.52, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: LTEDLCRFOMFLOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.48, ALogP 5.39, HBA 6, HBD 3, PSA 102.16, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: XUGMUVAFXHEOFI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant His-tagged c-Kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 peptide as substrate after 1 hr in presence of 300 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: DHGPQRLBRWSFCA-BYBAJSHNSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in HEK cells assessed as increase in calcium release in cytosol by measuring fluorescence signal by Mag-Fluo4 dye based assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.09, ALogP -2.87, HBA 9, HBD 8, PSA 249.97, QED 0.19