lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-LDXVYITESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-LIOBNPLQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-LDXVYITESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.NC1CC1c1ccccc1NC(=O)c1ccccc1
InChIKey: DHWIBMWUKVJWMF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate addition measured for 12 mins by amplex red staining-based fluorescence assay
Measurement: IC50 = 74650 nM (pChEMBL 4.130000114440918)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-CTHHTMFSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-YYLIZZNMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@@H]1C[C@@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-CTHHTMFSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): Cl.N[C@H]1C[C@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JYVGWDQDLLYGPV-YYLIZZNMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 80070 nM (pChEMBL 4.099999904632568)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H](C)c3ccccn3)ncnc2s1
InChIKey: GNOJTHPAWKLQMI-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.46, ALogP 4.94, HBA 6, HBD 1, PSA 59.93, QED 0.55
Compound (SMILES): Fc1ccc(Nc2ncnc3sc(Br)cc23)cc1Cl
InChIKey: RKAOIUASFLPAOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.62, ALogP 4.99, HBA 4, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): C#Cc1cccc(Nc2ncnc3sc(Br)cc23)c1
InChIKey: HZRJJOQMJFPVPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 330.21, ALogP 4.18, HBA 4, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Brc1cc2c(Nc3cccc(OCc4ccccc4)c3)ncnc2s1
InChIKey: PTRJJCNRSJKEBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.31, ALogP 5.78, HBA 5, HBD 1, PSA 47.04, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(Br)cc34)cc2Cl)c1
InChIKey: TYKMVEODBSWVAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 464.75, ALogP 6.57, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2c(NCc3ccccc3)ncnc2s1
InChIKey: YBIDURMHJVBTFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: GROHRMFBORBVQD-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.47, ALogP 5.54, HBA 5, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)COc2cc(O)ccc21
InChIKey: FXOCHMBJFMOLDJ-QTCZRQAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 27370 nM (pChEMBL 4.559999942779541)
Descriptors: MW 393.48, ALogP 4.31, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)COc2cc(O)ccc21
InChIKey: ZTVHBIZRUJWWPP-IWSIBTJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 381.43, ALogP 2.76, HBA 6, HBD 1, PSA 68.23, QED 0.8
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)COc2cc(O)ccc21
InChIKey: DWSXNXIDBLMIKT-LSJACRKWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.46, ALogP 3.92, HBA 5, HBD 1, PSA 59, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: WJFHMRFVZKTMKK-QTNJPTFUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 26350 nM (pChEMBL 4.579999923706055)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: CIKJOHHHGOFZTL-QTCZRQAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 393.48, ALogP 4.22, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: YARWCXUUBPRZGZ-LSJACRKWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.46, ALogP 3.06, HBA 6, HBD 0, PSA 57.23, QED 0.7
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: HDHGSMWJUVQBHU-QTCZRQAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 409.48, ALogP 3.46, HBA 6, HBD 0, PSA 57.23, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCC3)cc1)C2=O.Cl
InChIKey: MGTCBKLQNIGEOG-QTCZRQAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.48, ALogP 4.22, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: YNGVFWOTLAPAHB-QTNJPTFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 407.51, ALogP 4.61, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: BQLDQKGIERTOTP-QTNJPTFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 423.51, ALogP 3.85, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCOCC3)cc1)C2=O.Cl
InChIKey: PBXYJPSTGCUORD-QTCZRQAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.48, ALogP 3.46, HBA 6, HBD 0, PSA 57.23, QED 0.65
Compound (SMILES): CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O.Cl
InChIKey: MIFRTSUAZVHAJD-DIRYEVLESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 421.54, ALogP 5, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCOCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: KMOHLABVNPEDLD-NDUABGMUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.55, ALogP 4.64, HBA 6, HBD 0, PSA 57.23, QED 0.45
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCOCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: YFSIIKASDGECFM-LUINMZRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.58, ALogP 5.03, HBA 6, HBD 0, PSA 57.23, QED 0.31
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCN3CCCCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: JRTUNXIDUZJVKD-LUINMZRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.58, ALogP 5.79, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: UUPYVJMEEFUMAD-LUINMZRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.58, ALogP 5.79, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): Cl.O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)COc2cc(OCc3ccccc3)ccc21
InChIKey: SRJMIUVQOJNCSW-ZFUDNRMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.61, ALogP 6.18, HBA 5, HBD 0, PSA 48, QED 0.27
Compound (SMILES): O=S(=O)(C[n+]1sc(Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1.[Cl-]
InChIKey: CCJSGFTXVYBBAU-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.42, ALogP 5.58, HBA 5, HBD 1, PSA 62.94, QED 0.37
Compound (SMILES): CCOc1ccc(Nc2nc(-c3ccc(C)cc3)[n+](Cc3ccc([N+](=O)[O-])cc3)s2)cc1.[Br-]
InChIKey: VSJPQHXYFSCTBV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.54, ALogP 5.5, HBA 6, HBD 1, PSA 81.17, QED 0.22
Compound (SMILES): [Br-].c1ccc(C[n+]2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: JWRZXWGNTRLHKL-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.46, ALogP 4.89, HBA 3, HBD 1, PSA 28.8, QED 0.52
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIKey: RRTRYLVVJXCDTO-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.28, ALogP 3.63, HBA 7, HBD 1, PSA 96.53, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Cl)cc4)C3=O)[nH]2)cc1
InChIKey: RXNZZGHMDZMJRB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.87, ALogP 3.56, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3)[nH]2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: FFOQLSDMDKSOHE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 442.5, ALogP 4.69, HBA 6, HBD 1, PSA 88.18, QED 0.44
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIKey: XRYMPEYWZQAWLC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.43, ALogP 3, HBA 6, HBD 0, PSA 68.09, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4O)o3)C2=O)cc1
InChIKey: OXZXVNFURBAVMY-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.41, ALogP 3.17, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)[nH]2)cc1
InChIKey: PQIJWTIPDDTKMH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.53, ALogP 5, HBA 6, HBD 1, PSA 88.18, QED 0.41
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: FEYSEBSALRMGIN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.39, ALogP 1.99, HBA 9, HBD 0, PSA 124.12, QED 0.36
Compound (SMILES): Cc1ccc(-c2nnc(SC3CC(=O)N(c4ccc5ccccc5c4)C3=O)[nH]2)cc1
InChIKey: QXDVZCZVWGOWLN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.49, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): O=C1CC(Sc2nncn2-c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: BCFWUZCCNREWQA-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.29, ALogP 4, HBA 6, HBD 0, PSA 68.09, QED 0.6
Compound (SMILES): Cc1nnc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)s1
InChIKey: XLEFKEWFWKTLJH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.28, ALogP 3.03, HBA 6, HBD 0, PSA 63.16, QED 0.76
Compound (SMILES): O=C1C=CC(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: OSSFTHGZMNLASE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 242.06, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: GRISDDUMMRDKDQ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.38, ALogP 4.68, HBA 5, HBD 3, PSA 103.7, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: PERAWXIKWPTRLN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.69, ALogP 4.76, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)cc1
InChIKey: HVTBTVKHGMJDAU-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.26, ALogP 3.81, HBA 4, HBD 3, PSA 103.7, QED 0.56
Compound (SMILES): Cc1ccc(Sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3c2O)cc1
InChIKey: DRAKQXYVTUXDED-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.99, ALogP 6.46, HBA 4, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(SCc2ccco2)c(O)c2ccccc12)c1ccccc1
InChIKey: SMFNOSSDKRVULH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.5, ALogP 5.23, HBA 5, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1ccccc1
InChIKey: YWKQAYXCVAARCZ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 464.59, ALogP 6.11, HBA 6, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Sc3nnnn3-c3ccccc3)c(O)c3ccccc23)cc1
InChIKey: JKAAYRGQCFFKCH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 489.58, ALogP 4.78, HBA 8, HBD 2, PSA 110, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: CAMNZAZSAHUYIQ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.24, ALogP 4.25, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: SFAOCAPMYVDLBK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.52, ALogP 5.5, HBA 4, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c1
InChIKey: NWZHTFYMSVYRIE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.24, ALogP 4.02, HBA 5, HBD 2, PSA 109.54, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: XAXIIMXGVXUAGS-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.31, ALogP 5.26, HBA 3, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(O)c3ccccc23)c(C)c1
InChIKey: RJNYJPWGTJVJKK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.33, ALogP 5.03, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1
InChIKey: LBQQJRMADSRJCJ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 339.84, ALogP 4.14, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(Br)c2)cc1
InChIKey: PHFZAIMLJZXLKT-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 370.27, ALogP 4.08, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1
InChIKey: YGIABALXNBVHBX-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.45, ALogP 4.04, HBA 5, HBD 0, PSA 70.83, QED 0.48
Compound (SMILES): CCCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NITVPENKHZAVKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.55, ALogP 1.56, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: IOCDTSBNIYANHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.49, ALogP 0.18, HBA 8, HBD 1, PSA 108.15, QED 0.76
Compound (SMILES): CC(C)CCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZLLABWWTTXZLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.49, ALogP 1.71, HBA 7, HBD 0, PSA 65.06, QED 0.81
Compound (SMILES): CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)CC1
InChIKey: CZQDYFMLLPPMLJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.51, ALogP 0.62, HBA 8, HBD 0, PSA 68.3, QED 0.74
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: XMGRWSMIJNTZPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.54, ALogP 1.34, HBA 9, HBD 0, PSA 98.51, QED 0.43
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: LJAWOJQDYMPWPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.53, ALogP 2.55, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: GMVUMBGIYUUGGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.57, ALogP 2.11, HBA 8, HBD 0, PSA 68.3, QED 0.46
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O
InChIKey: AZWGMJHFQRKKDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.4, ALogP 0.2, HBA 8, HBD 1, PSA 104.91, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: OFGYIDHKXBPVSC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.98, ALogP 2.46, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 431.58, ALogP 3.75, HBA 8, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: QMHABNJUWSSQII-NRFANRHFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 3.14, HBA 6, HBD 3, PSA 116.67, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: HUWIKBMCDIUCPZ-FQEVSTJZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 405.45, ALogP 3.05, HBA 5, HBD 4, PSA 127.67, QED 0.43
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1
InChIKey: FYXDSEPUYWENOR-AWEZNQCLSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.27, HBA 6, HBD 4, PSA 127.67, QED 0.48
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KNGJUWNLZZBXNG-ZDUSSCGKSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 1.18, HBA 5, HBD 5, PSA 138.67, QED 0.53
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: SEBDBXOSTXTLFX-QFIPXVFZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.51, ALogP 3.53, HBA 6, HBD 3, PSA 116.67, QED 0.35
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1
InChIKey: OZDOWCRRNFUMFA-HNNXBMFYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.38, ALogP 1.66, HBA 6, HBD 4, PSA 127.67, QED 0.47
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)OC)ccc1N
InChIKey: QZUDGESOEVDJPR-NSHDSACASA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 1.51, HBA 5, HBD 3, PSA 107.44, QED 0.54
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: LUVNLXIAOJRTPZ-JTQLQIEISA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.37, ALogP -0.42, HBA 6, HBD 6, PSA 169.34, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1cc(C(=O)O)ccc1N
InChIKey: UEHRKPFCJFINDT-VIFPVBQESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP -0.5, HBA 5, HBD 7, PSA 180.34, QED 0.15
Compound (SMILES): NCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O
InChIKey: OMVZZAIWTZGASM-ROUUACIJSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.51, ALogP 1.09, HBA 6, HBD 6, PSA 173.56, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccccc2)c1)C(=O)O
InChIKey: DSAHOGXCYNYPGA-ROUUACIJSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.51, ALogP 1.09, HBA 6, HBD 6, PSA 173.56, QED 0.23
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)O
InChIKey: KUDYVACFLZITJM-ROUUACIJSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.5, ALogP 0.79, HBA 7, HBD 7, PSA 193.79, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(O)cc2)c1
InChIKey: MRRGURMAMRJVTJ-PMACEKPBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 1.27, HBA 8, HBD 6, PSA 182.79, QED 0.15
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: OOGZWXQNBBIFCX-SVBPBHIXSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.68, ALogP 3.15, HBA 8, HBD 5, PSA 171.79, QED 0.11
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CC(C)C)c1
InChIKey: IWAUNRCIKSBKKY-HOTGVXAUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 407.52, ALogP 0.98, HBA 7, HBD 5, PSA 162.56, QED 0.21
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCCN)C(=O)O)ccc1N
InChIKey: QLZROVORQJBNKS-GJZGRUSLSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 393.49, ALogP 0.89, HBA 6, HBD 6, PSA 173.56, QED 0.24
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCCN)C(=O)OC)ccc1N
InChIKey: JVBSUICWFWXURK-HOTGVXAUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 407.52, ALogP 1.13, HBA 7, HBD 5, PSA 162.56, QED 0.2
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: HNAJEVYZXAMTTB-GJZGRUSLSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 450.54, ALogP -0.8, HBA 8, HBD 8, PSA 224.46, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)OCc1ccccc1
InChIKey: BQXMBJJJTZTRFJ-ZCYQVOJMSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.59, ALogP 2.98, HBA 7, HBD 5, PSA 156.77, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)O
InChIKey: IYCPZNUNKAAPIQ-WMZOPIPTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.46, ALogP 1.32, HBA 6, HBD 6, PSA 167.77, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1
InChIKey: MIESQMOIXPQTAY-GMAHTHKFSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage looper ovary Hi5 cells using L-arginyl-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 492.53, ALogP 1.7, HBA 8, HBD 6, PSA 177, QED 0.19
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)[C@@H](C)O
InChIKey: GOUYQAPKPTXGQY-VOZBZGINSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.46, ALogP 0.14, HBA 8, HBD 6, PSA 177, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@@H](C)c3ccccc3)ncnc2s1
InChIKey: GROHRMFBORBVQD-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.47, ALogP 5.54, HBA 5, HBD 1, PSA 47.04, QED 0.51