lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1ccc[nH]1)CC2
InChIKey: IBNFUXFWCOVOHE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.37, ALogP 1.59, HBA 4, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: MYQPPJPFDPDLOC-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.26, ALogP 2.35, HBA 4, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: VALBVPDTALTKAF-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.16, ALogP 3.11, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Nc1nc2c(s1)CC(CNC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZNAGOGJXYGJLEM-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.43, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)sc2C1
InChIKey: QKXWPQGVSJQBDG-YUZLPWPTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Modulation of human Nav1.5 by automated patch clamp electrophysiology assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.51, ALogP 2.35, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)CC(CNC(=O)[C@@H]1CCCN1)CC2
InChIKey: VUAHISPVYZJISX-ZHLJYLQZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.4, ALogP 0.7, HBA 5, HBD 3, PSA 80.04, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccc[nH]1)CC2
InChIKey: ZKLOSMHXLGELFE-ZETCQYMHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 262.34, ALogP 1.34, HBA 4, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: FSDKHDIOBLPZEK-ZETCQYMHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 341.23, ALogP 2.1, HBA 4, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JLONQDUHUFTMRG-YFKPBYRVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 420.13, ALogP 2.87, HBA 4, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: DALZRKQIMZJIKH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 502.66, ALogP 4.57, HBA 5, HBD 2, PSA 105.12, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SREKLVZBGOOWFZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 509.68, ALogP 4.14, HBA 6, HBD 2, PSA 118.95, QED 0.6
Compound (SMILES): COCCNCC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: FOWKLHQOYBAAQY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.6, ALogP 4.64, HBA 5, HBD 3, PSA 102.83, QED 0.48
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)CN3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: VZBIYJBIGRPSOL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.68, ALogP 4.01, HBA 6, HBD 3, PSA 108.28, QED 0.5
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: LPSHFMAZVFWNPX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 490.65, ALogP 4.28, HBA 6, HBD 3, PSA 106.07, QED 0.51
Compound (SMILES): CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: KVTCLWZZBAIUNQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.56, ALogP 4, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(CN3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIKey: KSSUPGRPFLARDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Fluorescence Polarization Competition Immunoassay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 uL of compound (in 4% DMSO) were mixed with 2 uL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 uL of 1540 uM peptide in assay buffer. The kinase reaction was initiated by adding 1 Î¼L of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 uM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. Positive and negative control wells were included on each plate, where 4% DMSO in assay buffer was substituted for the compound; in addition, positive control wells received 1.2 uL of 50 mM EDTA (ethylenediaminetetraacetic acid) before the start of the reaction.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 391.48, ALogP 3.32, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: ZRBHOXZJRFQVDF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 462.6, ALogP 3.24, HBA 6, HBD 3, PSA 108.28, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1
InChIKey: RBPRPTLMEWSCMU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor ligand binding domain expressed in human Huh7 cells after 16 hrs by luciferase reporter gene assay in presence of serum
Measurement: IC50 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.42, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=C([C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IYAVTZWBGCXXFI-OCBJUFRSSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 559.55, ALogP 5.86, HBA 3, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: WOSGPVNODROINW-FCEKVYKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 569.49, ALogP 6.22, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Cc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1
InChIKey: UGTLPOPMRFSDFF-HFVNIMEJSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 582.97, ALogP 6.3, HBA 4, HBD 1, PSA 54.46, QED 0.37
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: ABJSOROVZZKJGI-OCYUSGCXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 586.93, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1ccccc1[C@H]1C[C@@H](NCc2ccc(Cl)cc2)CC[C@@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: IIXUBHOQXODODU-FZCBKRAZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.16, ALogP 7.52, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: NRWASCVTZULAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) after 90 mins by TR-FRET/IMAP fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.94, ALogP 3.28, HBA 6, HBD 2, PSA 117.95, QED 0.52
Compound (SMILES): Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIKey: WBARVJREQICCOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 30 mins followed by NADPH addition measured after 5 mins by LC/MS/MS analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 467.45, ALogP 2.65, HBA 6, HBD 2, PSA 131.94, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HIGAAWXTGFRHCE-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 552.68, ALogP 4.01, HBA 7, HBD 1, PSA 88.15, QED 0.46
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1
InChIKey: FGFCWZPEWPVGHY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS in mouse BMDM cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.57, ALogP 2.7, HBA 6, HBD 2, PSA 128.18, QED 0.64
Compound (SMILES): COc1cc2[se]n(CCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: PGBBHNPZVCTISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.45
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YSVWFFNZZGLLAI-XNTOLAJGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1165.32
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(N)nc1C3
InChIKey: LISKUWZQFNWZBE-LRXVAGHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.55, ALogP 3.43, HBA 5, HBD 1, PSA 51.38, QED 0.89
Compound (SMILES): CC(=O)Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: NZRGLJXUWHSZJT-JXHRLWIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 409.56, ALogP 3.5, HBA 5, HBD 2, PSA 65.46, QED 0.81
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(NC(C)=O)nc1C3
InChIKey: XIASVULWTMGARE-XZDHIHRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 423.58, ALogP 3.8, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: CIWUQSYYOVTHJB-JXHRLWIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor transfected in CHO cells after 3 hrs
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.57, ALogP 3.89, HBA 5, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Br.CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: XLSUOTMYDUFLSS-IOQGVJNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 381.55, ALogP 3.58, HBA 5, HBD 2, PSA 48.39, QED 0.85
Compound (SMILES): CC1(C)CC=C(c2cc(CCS(=O)(=O)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: MFJFMWVERXJFRJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 497.62, ALogP 3.33, HBA 6, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): CN(C)CCOC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: VXYBEIXZJGRJPA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: SXHIZYRFWJFSEN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.64, ALogP 5.47, HBA 5, HBD 2, PSA 94.04, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)OCCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: NIPQEVVSMAZUMD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.64, ALogP 4.71, HBA 6, HBD 2, PSA 103.27, QED 0.55
Compound (SMILES): COCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: XSZHYGYAHGNIKV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.57, ALogP 4.6, HBA 5, HBD 3, PSA 102.83, QED 0.53
Compound (SMILES): COCCN(C)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: JLYXGCSWHPWBKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)NCCS(C)(=O)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: VTFKMZDPVCECOW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.64, ALogP 4, HBA 6, HBD 3, PSA 127.74, QED 0.52
Compound (SMILES): CN(CCS(C)(=O)=O)C(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIKey: PMUIXEAPNOBJCH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.67, ALogP 4.34, HBA 6, HBD 2, PSA 118.95, QED 0.56
Compound (SMILES): N#Cc1ccc(O)[nH]c1=O
InChIKey: BFHKYHMCIAMQIN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.11, ALogP -0.05, HBA 3, HBD 2, PSA 76.88, QED 0.52
Compound (SMILES): Cc1cc(O)[nH]c(=O)c1C#N
InChIKey: YRGYYQCOWUULNF-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-inorganic phosphate binary complex expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 150.14, ALogP 0.26, HBA 3, HBD 2, PSA 76.88, QED 0.56
Compound (SMILES): Cc1c(CNCCO)c(O)[nH]c(=O)c1C#N
InChIKey: NCOCXHNMVOGQNO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1 expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.23, ALogP -0.66, HBA 5, HBD 4, PSA 109.14, QED 0.51
Compound (SMILES): CCn1c(OC)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CZEKSFTXHJDYSF-MRVPVSSYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of S1P-induced decrease in cAMP formation by [35S]GTPgammaS binding assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.81, ALogP 2.14, HBA 6, HBD 1, PSA 86.11, QED 0.85
Compound (SMILES): Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl
InChIKey: KYHUARFFBDLROH-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of agonist-induced calcium mobilization preincubated for 20 mins by Fluo-4/FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.99, ALogP 6.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VKMLFLQRJUVLJO-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: MSCXJRLECURXBO-SIGAGYBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 445.52, ALogP 2.36, HBA 6, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: SUKVRHHPFKXANV-FJNGYJFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPN from kappa opioid receptor (unknown origin) expressed in CHO cell membranes after 1.5 hrs
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 495.58, ALogP 3.51, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIKey: HTOYBIILVCHURC-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant full length C-terminal His-tagged human HDAC3/GST-tagged human Ncor2 (395 to 489 residues) expressed in baculovirus expression system using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C(CCCC(=O)NCCc1ccccc1)NO
InChIKey: MNMBNWINDLRVJD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 250.3, ALogP 1.02, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: DRHLXNRAFXVHOY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
InChIKey: DZTGIRNXWSZBIM-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESU6
Assay: Inhibition of BRD4 in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NF-kappaB-mediated IL-6 expression preincubated for 30 mins followed by LPS stimulation measured after 24 hrs by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.43, ALogP 3.89, HBA 7, HBD 3, PSA 130.03, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O
InChIKey: PJXWUXARDBIOKJ-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESU6
Assay: Inhibition of BRD4 in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NF-kappaB-mediated nitric oxide production preincubated for 30 mins followed by LPS stimulation measured after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.46, ALogP 4.2, HBA 7, HBD 3, PSA 130.03, QED 0.44
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(Cl)c1O
InChIKey: NPQKWPKFRWMJFA-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESU6
Assay: Inhibition of BRD4 in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NF-kappaB-mediated nitric oxide production preincubated for 30 mins followed by LPS stimulation measured after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.88, ALogP 4.55, HBA 7, HBD 3, PSA 130.03, QED 0.41
Compound (SMILES): Cc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: ICMCSLDPMGONCF-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.36, ALogP 2.53, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Clc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: IGHXRKDKKKMZEO-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.77, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: RAILHHVYJQPGHG-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 325.39, ALogP 2.43, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): Cc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: NICPAYDHPZEEMW-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.35, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): COc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: WMCQLMHGBWMGAH-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.34, ALogP 2.37, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): C(#Cc1cncc(OCC2CCC2)c1)c1ccccc1
InChIKey: IMFDMIVNQKDGNA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 3.66, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCCNCCOc1cncc(C#Cc2ccccc2)c1
InChIKey: PUDDTQKAZMIOOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 2.86, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): C(#Cc1cncc(OC[C@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CN1CC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: HCZDWLWWAVVIPY-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.36, ALogP 2.56, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C(#Cc1cncc(OC[C@@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Fc1ccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: JJGHHIDGFGERGB-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: QVWSFGUFLKUANW-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: CYQKWJWBZBKTDK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: VEPRZVRBPWNJOZ-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 300.31, ALogP 2.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): FC(F)(F)c1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: AIARDFWQNXMLKK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.32, ALogP 3.24, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: PNIGSYVPVQBQOJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 284.22, ALogP 2.21, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2c(Cl)cccc2-n2c1nc1ccccc1c2=O
InChIKey: SXBMVQSPFHEBPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O
InChIKey: UPZISPNEBVCTRN-QURGRASLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD4 BrD1 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.45, ALogP 4.62, HBA 6, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): COc1nn([C@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: ZBCQHZORMUAUOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 262.31, ALogP 2.09, HBA 5, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): COc1nn(Cc2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: PZHGVPUUVVWCLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.3, ALogP 2.56, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: HEJHUWLBVJPWPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 0, PSA 60.5, QED 0.5
Compound (SMILES): O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: CLSNATLUIXZPMV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.45, ALogP 3.25, HBA 8, HBD 0, PSA 87.94, QED 0.63
Compound (SMILES): COc1nn(C(C)c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: ZRNLKAYHCWFJNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.32, ALogP 3.25, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(C(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn([C@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-LLVKDONJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: HUFRGRVXHRXCPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: LUVYZCJSINUZFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 339.33, ALogP -0.24, HBA 7, HBD 2, PSA 150.22, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: ZYVDSGFVZXBKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.36, ALogP -0.2, HBA 7, HBD 2, PSA 150.22, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+](=O)[O-])c1
InChIKey: QXMCVZVPPBSJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DFYMFHTYDQHATF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SCUSZWQZZOCWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.47, ALogP 0.41, HBA 7, HBD 3, PSA 145.18, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DJCRWQDPBYNRKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.5, ALogP 0.45, HBA 7, HBD 3, PSA 145.18, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCKVWBWGKRHXOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O
InChIKey: AVSMSXHPIYIKIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9576 nM (pChEMBL 5.019999980926514)
Descriptors: MW 249.25, ALogP -1.11, HBA 6, HBD 2, PSA 133.15, QED 0.5
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O
InChIKey: PBAHHCUVLKOILA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.24, ALogP -0.68, HBA 7, HBD 1, PSA 130.35, QED 0.54
Compound (SMILES): NS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: QBYDXIGCRLBJTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human cytosolic carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.22, ALogP -1.42, HBA 6, HBD 2, PSA 133.15, QED 0.48