lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4cc(F)ccc4[nH]3)C2)o1
InChIKey: FFTGCUMQTXCDIH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.46
Compound (SMILES): CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OCCF.Cl
InChIKey: YGLJFTGMBJXSPI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 472.61, ALogP 5.19, HBA 6, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc([C@@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: YBVGWRRPMBSVHG-HSZRJFAPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 expressed in Escherichia coli using isocitrate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.37, ALogP 4.62, HBA 5, HBD 2, PSA 76.38, QED 0.44
Compound (SMILES): CCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FUGFBXZXIJOVKN-JTFADIMSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.38, ALogP -2.35, HBA 12, HBD 4, PSA 197.93, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: BMZYXLWLLWZVBA-PPAHWLEZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1901.21
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIKey: KHJKTXKHUACAIJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COC(=O)CNC(=O)C1Cc2cc(OC3CCCC3)c(OC)cc2C(c2ccccc2)=N1
InChIKey: YFZOTNMKCKNHIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as inhibition in LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation for 18 hrs by TR-FRET analysis
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 436.51, ALogP 3.07, HBA 6, HBD 1, PSA 86.22, QED 0.67
Compound (SMILES): CN[C@@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@@H]1F
InChIKey: SQZSNZZALOBTRY-DLBZAZTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): COc1ccc(N(Cc2cccc(F)c2)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: LJZKZXJPHHZDQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccnc(N3CCc4ccccc4C3)c2)C1
InChIKey: GPFFVTDRKDVTRS-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.42, ALogP 1.93, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): CCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: AWODLBDOTQJIQR-HKWRFOASSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 378.84, ALogP 2.17, HBA 5, HBD 2, PSA 104.86, QED 0.8
Compound (SMILES): CC(C)(COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1)C(=O)O
InChIKey: VIESBBSLVITZSP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.87, ALogP 4.83, HBA 5, HBD 2, PSA 100.99, QED 0.46
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)NC)c2)o1
InChIKey: RXFXUTDMWSSFCJ-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.52, ALogP 2.15, HBA 6, HBD 4, PSA 140.98, QED 0.12
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(N2CCNCC2)cc1)c1ccccc1
InChIKey: KSOHJXHZMVIUAY-ZNKLZGLFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.45, ALogP 5.59, HBA 3, HBD 2, PSA 35.5, QED 0.44
Compound (SMILES): COc1cc2nnc3c(c(C)nn3C)c2cc1OC
InChIKey: YMXMFBOYVFQPMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.28, ALogP 1.84, HBA 6, HBD 0, PSA 62.06, QED 0.7
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RCYSKZYQEULPIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.66, ALogP 3.4, HBA 8, HBD 2, PSA 95.61, QED 0.39
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cncnc3)cc12
InChIKey: LQACHSKOFRRQDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.44, ALogP 3.64, HBA 5, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MDJAIWTXSMIKIR-OOGSTSQOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3820.27
Compound (SMILES): Nc1nc(NC(=O)Nc2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MDFYLPAPFMHRAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 373.4, ALogP 1.14, HBA 7, HBD 4, PSA 158.02, QED 0.54
Compound (SMILES): CC1CCCc2c1nc(N)nc2C1CCCCC1
InChIKey: OFMZDKMAXIFZBN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.37, ALogP 3.55, HBA 3, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)OC2
InChIKey: MFJQMMMVDIDMNE-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.38, ALogP 2.43, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: MLLPNHITWQWXPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation after 60 mins by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 343.47, ALogP 5.92, HBA 4, HBD 1, PSA 55.49, QED 0.66
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)C(=O)O)c2)o1
InChIKey: OJYJMDRAFRSACC-LRTDYKAYSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.53, ALogP 2.98, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F
InChIKey: LOMMPXLFBTZENJ-ZACQAIPSSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells assessed as reduction in VEGFA level incubated for 20 hrs prior to compound compound washout followed by supplementation of growth medium and subsequent compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.35, ALogP 3.29, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): C[C@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-HNNXBMFYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Br)cc43)cc2)cc1
InChIKey: QNIQRIFOGIUXON-FSRJSHLRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 622.48, ALogP 5.55, HBA 5, HBD 3, PSA 133.96, QED 0.26
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cnc(N4CCNCC4)c(Cl)c3)sc2n1
InChIKey: QKUSOGYEBJCMEJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.97, ALogP 2.62, HBA 7, HBD 3, PSA 96.17, QED 0.58
Compound (SMILES): CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: PPHTWUAKTMFTTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 3.41, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1
InChIKey: GGADVSJAPKTOKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.92, ALogP 5.49, HBA 6, HBD 3, PSA 82.93, QED 0.33
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 376.8, ALogP 1.02, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cncc(-c2ccccc2)n1
InChIKey: AJLXZLYDPGDGTG-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): CN1CCN(c2cccc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIKey: YWVHWKXOZWVTAI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 761.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.45, ALogP 4.37, HBA 4, HBD 0, PSA 36.69, QED 0.49
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(F)cc1F
InChIKey: HUDYFNIDDXVIIH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CC5CNCC(C4)O5)cc3F)sc2n1
InChIKey: ATERIWMKTHLLIK-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.56, ALogP 2.57, HBA 8, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): Cn1cc(-c2cccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c2)cn1
InChIKey: QUDANWQDAHSKPJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OJRUSAPKCPIVBY-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.13, ALogP -1.03, HBA 11, HBD 6, PSA 223.37, QED 0.14
Compound (SMILES): CN(C)CCc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: YSKANQRCYYKDSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.61, ALogP 3.03, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C(=O)OCC)c(C)c1
InChIKey: VUJWMKCEZSXOSS-GXDHUFHOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.56, ALogP 6.47, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)nc1
InChIKey: QFWFAXXCERFDCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 60 mins in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.31, ALogP 2.35, HBA 4, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCc1ncccc1F)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: XXHYTJOKRUPNFX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.45, ALogP 2.06, HBA 6, HBD 3, PSA 100.52, QED 0.37
Compound (SMILES): Nc1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: SBCFKMYFTAVDHK-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Affinity Biochemical interaction: (RapidFire/MS assayxc2xa0(using full-length human protein)) EUB0001079a MGAT2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 520.95, ALogP 3.61, HBA 7, HBD 2, PSA 121.52, QED 0.53
Compound (SMILES): OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MQWMHMZNBGQNMT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin opioid receptor expressed in CHO cell membranes after 30 mins by GTPgamma(35)S binding assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.37, ALogP 5.39, HBA 4, HBD 1, PSA 49.25, QED 0.59
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
InChIKey: CQSJCFQIHJZCMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.13, ALogP 3.47, HBA 2, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C[C@H](N(C)c2cncnc2)C3)cc(-n2cnc(C)c2)c1
InChIKey: PQWWBIZSQCPIGP-HSZRJFAPSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.54, ALogP 4.14, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cccnn3)cc12
InChIKey: FLPIGVIYWNVKGE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.44, ALogP 3.64, HBA 5, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]ccc2c1
InChIKey: CPQKZLNBCUOHCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human Jurkat cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 346.47, ALogP 5.04, HBA 2, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1OCOP(=O)(O)O.N.N.N.N
InChIKey: CLNQZEFBNSOKQH-NZIRIKNKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 797.69, ALogP 3.91, HBA 11, HBD 6, PSA 260.7, QED 0.03
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccnnc1
InChIKey: PEICCZNEOFBLCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.18, ALogP 2.74, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(F)(F)F)ccc23)cn1
InChIKey: UBIPFRRCYLLCRN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of PAR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.91, ALogP 5.91, HBA 6, HBD 1, PSA 60.17, QED 0.27
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)c(C)c3)c2c(=O)n1-c1ccccc1
InChIKey: ALWVWPVLBHWRMO-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 575.63, ALogP 4.65, HBA 10, HBD 5, PSA 162.74, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: XYZSZWUECZMVKK-XAFZNUTQSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 2373.8
Compound (SMILES): Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)C2=C3C(=O)C(=O)C(C(C)C)=C2)o1
InChIKey: ISMHZZWSUVFLTE-KSFYIVLOSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by scintillation counter method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.46, ALogP 3.45, HBA 6, HBD 0, PSA 90.13, QED 0.57
Compound (SMILES): CCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XCVBKZPSKQHUMO-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 264.32, ALogP -0.13, HBA 6, HBD 3, PSA 74.08, QED 0.66
Compound (SMILES): O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: LKTGKSLRRVEZFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.5, ALogP 4.89, HBA 6, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)C(C)C4)cc3)[nH]c2c1=O
InChIKey: XKSNOWLSDJNHMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 2.39, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): OCCOc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)cc1
InChIKey: HMJJTMNNPGHSFP-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDK3 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.47, ALogP 2.4, HBA 5, HBD 2, PSA 56.17, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: WIIILIVKQKEPAB-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.37, ALogP 2.05, HBA 5, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NCc1ncc(S(=O)(=O)c2ccccc2)s1
InChIKey: MOUTWMBJLUKFLK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 254.34, ALogP 1.43, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: CZSPIYVWAWTZOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 32180 nM (pChEMBL 4.489999771118164)
Descriptors: MW 405.23, ALogP 3.14, HBA 6, HBD 0, PSA 82.17, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: OYZNNGHQVAYFKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): C#CCNc1ccc2c(C)cc(=O)oc2c1
InChIKey: UWUMXXUKMBZAIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 213.24, ALogP 2.15, HBA 3, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCCC3)cc2)cc1
InChIKey: OBGUKBYLZRTUDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum assessed as inhibition of histamine-induced contractions incubated for 15 mins
Measurement: Kd = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: FRTXZUBNXVERCX-LPCSYZHESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 527.71, ALogP 5.65, HBA 5, HBD 4, PSA 105.06, QED 0.17
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc(N(C)C)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: ZGZCACXWBULWLD-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 786.93, ALogP 1.64, HBA 9, HBD 4, PSA 189.8, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCCCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: XQNZPKPPVZDHBE-JYMHZSFDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS-665 from KOR in guinea pig brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.61, ALogP 1.49, HBA 8, HBD 3, PSA 118.64, QED 0.34
Compound (SMILES): C=CCCn1cc(-c2cc(OC(F)F)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: HVFFRODVHZGRAZ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.45, ALogP 3.65, HBA 5, HBD 1, PSA 76.56, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)c2csc(CCNCCc3nc4ccccc4[nH]3)n2)nn1.Cl.Cl.Cl
InChIKey: WAJAGRCDXJXVQN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 421.53, ALogP 2.42, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN)cc4)c3n2)cc1.Cl
InChIKey: ALRZVZVURPJCDW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length unphosphorylated AKT3 (1 to 479 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.52, ALogP 4.15, HBA 7, HBD 3, PSA 124.74, QED 0.37
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)c1cccc(C(=O)O)c1
InChIKey: UWNUKDUPXOWRDD-FXVJXKIMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 810.77, ALogP 2.77, HBA 12, HBD 7, PSA 305.48, QED 0.03
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: LMBJRPUERDYYNX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CN(C(=O)c1ccccc1)c1cc(N(C)c2ccc3c(c2)CCc2ccc(C(=O)NCCN4CCOCC4)cc2C3=O)ccc1F
InChIKey: RHXKLUBQGQKHCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001068a MAPK14
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 620.73, ALogP 5.26, HBA 6, HBD 1, PSA 82.19, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: YHLOGNVIFQWMHS-IPEXGAJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 773.89, ALogP 1.58, HBA 9, HBD 4, PSA 195.79, QED 0.3
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)cc(C(=O)O)c2)o1
InChIKey: GMHJUNNICSWWRZ-OAHLLOKOSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.5, ALogP 2.5, HBA 7, HBD 4, PSA 158.41, QED 0.11
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(Cl)cc(C)c2o1
InChIKey: CFNYGJPKAJCXRK-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 6.44, HBA 6, HBD 1, PSA 83.73, QED 0.28
Compound (SMILES): O=C1Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: SDCJBUKXFVQVKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 232.65, ALogP 1.16, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: LLNWCPKEPUSMNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.48, ALogP 2.19, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)(N(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PDAXSLZUMLDCAK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 634.74, ALogP 5.78, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=S)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JKRJBASMLGPDCC-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 691.47, ALogP -1.26, HBA 19, HBD 7, PSA 306.53, QED 0.1
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(CO)=CC2=O
InChIKey: DMFJIFKRJZSYLK-OQEMLODOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of beta1 subunit of 20S proteasome in human erythrocytes using Z-LLE-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometeric analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 374.48, ALogP 2.35, HBA 5, HBD 2, PSA 87.13, QED 0.58
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCNCC2)c1
InChIKey: GPALOBCMKKYZEA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 254.76, ALogP 2.32, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)c2ncc(-c3ccccc3)cc21
InChIKey: OCRAROWOEILBMO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction in [14C]acetate uptake preincubated for 60 mins followed by [14C]acetate addition and measured after 2 hrs by top count scintillation counting method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.41, ALogP 4.37, HBA 4, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): O=C(O)c1ccc(COc2cccc(Cl)c2)cc1
InChIKey: WZQPLLGVPRSMBD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Cl
InChIKey: STZUMLRYDHMVFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.77, QED 0.59