lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OCC34CCC(CC3)O4)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: JAXCPMZZRNLZBU-ITXHVEOOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OC[C@@H]3CCCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: IBNKSXIAHXMVFB-NSHGMRRFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1cc(OCC3CCO3)ccc1F)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: VGNWOUPRNLJGIM-JJTKIYQPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.61, ALogP 3, HBA 8, HBD 1, PSA 101.49, QED 0.5
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OCC56CCC(CC5)O6)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YOTQLOMFEGZDSX-NMHAHAAISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 534.64, ALogP 3.78, HBA 8, HBD 1, PSA 98.74, QED 0.51
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-SVFBPWRDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZJOUEHCJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: ZGWCTFPWFCDXAF-WMQCIHAUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(OC[C@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: ZGWCTFPWFCDXAF-JRGCBEDISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.64, ALogP 3.39, HBA 8, HBD 1, PSA 101.49, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
InChIKey: AZQQNVIGOOLLIA-RMWMHFENSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.68, ALogP 3.93, HBA 8, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccccc21
InChIKey: XRSTYYOHZLYFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccccc1S(N)(=O)=O)C(=O)N2
InChIKey: TUXHHWIOOMDVJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(F)cc21
InChIKey: ZMVOXYKBYRJRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: DCPSPYCURGYUMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: CQQYSYQQCITAPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1
InChIKey: GBQPIFXTSIPGHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.33, ALogP 1.41, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(F)cc32)c1
InChIKey: AIOQJXVVPPNIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)c1
InChIKey: RQDVODJHIRKKFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)c1
InChIKey: VHMRTDMHGBJAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1
InChIKey: RLXJPHKQQNQNJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NYAFQWXPHNYXPC-VKAVYKQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 315.35, ALogP 1.43, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: KKVKSERGDMUXRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccc(Br)c1
InChIKey: YSAGGCAUDWZPBE-LTGZKZEYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.32, ALogP 5.8, HBA 4, HBD 1, PSA 37.28, QED 0.44
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1cccc(Br)c1
InChIKey: SRJHQLDKKIGRGR-OQKWZONESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 400.35, ALogP 6.11, HBA 4, HBD 1, PSA 37.28, QED 0.41
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc(Br)cc2)c(C)s1)c1cccc(Br)c1
InChIKey: KSHWVRCRSZMJSE-HAVVHWLPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 479.24, ALogP 6.87, HBA 4, HBD 1, PSA 37.28, QED 0.32
Compound (SMILES): Oc1nc(Oc2cnn(CCN3CCOCC3)c2)nc2cnccc12
InChIKey: GHYRIRPRPLDPMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 1.05, HBA 9, HBD 1, PSA 98.42, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](n2cc(Oc3nc(O)c4ccncc4n3)cn2)C1
InChIKey: DQKJPEFRHKBNRV-NSHDSACASA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.43, ALogP 1.32, HBA 9, HBD 1, PSA 123.33, QED 0.69
Compound (SMILES): Oc1nc(Oc2cnn([C@@H]3CCCN(Cc4ccccc4)C3)c2)nc2cnccc12
InChIKey: CCZFELUQXWMJLX-QGZVFWFLSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.55
Compound (SMILES): N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3
InChIKey: XTTNXYOVGZYVFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.23, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C#N)cnn2c1OC
InChIKey: NIROIUUITQXVHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 216.24, ALogP 1.48, HBA 5, HBD 0, PSA 63.21, QED 0.76
Compound (SMILES): CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: KRXWJZIHQRIGSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.39, ALogP 2.64, HBA 6, HBD 1, PSA 91.77, QED 0.78
Compound (SMILES): CC(C)Cn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
InChIKey: NVCPEMIYZIDHEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.39, ALogP 2.54, HBA 6, HBD 1, PSA 91.77, QED 0.8
Compound (SMILES): CCc1c(C)[nH]c2c(-c3cnn(-c4cc(CO)ccn4)c3)cnn2c1=O
InChIKey: RYWHJDOTSDKUPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by mass spetcrometric analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 350.38, ALogP 1.63, HBA 7, HBD 2, PSA 101.1, QED 0.58
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1
InChIKey: GJWPNPLANZERGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 0.37, HBA 6, HBD 1, PSA 74.77, QED 0.66
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(CNCc2nccn2C/C=C/c2ccccc2)c1
InChIKey: KTXRFMCORGKUII-QPJJXVBHSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 349 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 348.41, ALogP 2.98, HBA 5, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): O=C(O)c1cnnc(CNCC(=O)N2CCCCC2)c1
InChIKey: ROLOXANLBFDXOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 349 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 278.31, ALogP 0.28, HBA 5, HBD 2, PSA 95.42, QED 0.8
Compound (SMILES): CCN1CCC[C@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIKey: SESICOAOPDFZFN-GFCCVEGCSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM2B (1 to 650 residues) expressed in baculovirus infected sf9 cells using biotin-H3K36me2 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 291.35, ALogP 1.13, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: NTJQPAASNHXPGP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged KDM1A (unknown origin) expressed in Escherichia coli BL21-CodonPlus-(DE3)-RIPL cells using dimethyl-Lys-4 H3-21 as substrate incubated for 20 mins by peroxidase coupled assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 297.4, ALogP 2.65, HBA 3, HBD 3, PSA 67.15, QED 0.52
Compound (SMILES): c1ccc([C@@H]2C[C@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: UWKWONWZZNIVDX-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 320.48, ALogP 4.04, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: LUISFHAUPRIBEE-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 244.38, ALogP 2.47, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): COC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(S(=O)(=O)c2ccn(C)n2)CC1
InChIKey: ZNUSAEWZFTXSFX-ZWKOTPCHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A expressed in Escherichia coli using biotin-histone H3 as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 404.54, ALogP 1.74, HBA 6, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): CN(C)CC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2cccc(C#N)c2)CC1
InChIKey: RFBGGBZQGXXNLM-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A expressed in Escherichia coli using biotin-histone H3 as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.6, ALogP 3.42, HBA 4, HBD 1, PSA 59.37, QED 0.7
Compound (SMILES): Nc1ccnc(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)n1
InChIKey: YENRXRGKFMUFQA-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A expressed in Escherichia coli using biotin-histone H3 as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 309.42, ALogP 2.17, HBA 5, HBD 2, PSA 67.07, QED 0.91
Compound (SMILES): O=C(O)CC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(CCC(F)(F)F)C1
InChIKey: WQPGXBJNMQFZEF-RBUKOAKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A expressed in Escherichia coli using biotin-histone H3 as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.5, ALogP 3.08, HBA 4, HBD 2, PSA 55.81, QED 0.67
Compound (SMILES): O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIKey: KYDFMNLSOYZOTR-XFCANUNOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged KDM1A (1 to 851 residues) (unknown origin) expressed in Escherichia coli using H3K4me2 as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 566.15, ALogP 6.74, HBA 3, HBD 3, PSA 70.23, QED 0.16
Compound (SMILES): CCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1.Cl
InChIKey: OSZIHECECVSBHP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labelled fibrinogen binding to integrin alpha2b beta3 receptor in human platelet cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 301.35, ALogP 0.68, HBA 5, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): Cl.Cl.O=C(Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1)c1ccc(N2CCNCC2)cc1
InChIKey: NKEYYJYOFWWGOH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labelled fibrinogen binding to integrin alpha2b beta3 receptor in human platelet cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.52, ALogP 0.99, HBA 7, HBD 4, PSA 105.39, QED 0.49
Compound (SMILES): CC(C)COC(=O)N[C@@H](CN)C(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1.Cl.Cl
InChIKey: RQLDLNGULYFFFX-SQKCAUCHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labelled fibrinogen binding to integrin alpha2b beta3 receptor in human platelet cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.5, ALogP -0.02, HBA 8, HBD 5, PSA 154.47, QED 0.41
Compound (SMILES): Cl.Cl.NC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIKey: KHNUXTXUBRHINK-TXEPZDRESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labelled fibrinogen binding to integrin alpha2b beta3 receptor in human platelet cells
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 465.51, ALogP 0.52, HBA 8, HBD 5, PSA 154.47, QED 0.34
Compound (SMILES): Cl.Cl.NCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIKey: RPEXAYNKGMVABE-FJSYBICCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labelled fibrinogen binding to integrin alpha2b beta3 receptor in human platelet cells
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.54, ALogP 0.92, HBA 8, HBD 5, PSA 154.47, QED 0.32
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)OCCO3)ccc21
InChIKey: DOXWONJORCPBRL-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 430.54, ALogP 6.13, HBA 3, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21
InChIKey: DPVGXUNWCVEIGT-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.68, ALogP 7.57, HBA 3, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: ZEBPEUMIMQCCQD-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.46, ALogP 5, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)COc3ccc(C(=O)O)cc3)ccc21
InChIKey: UKOIJXMXVPKISB-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.47, ALogP 4.85, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21
InChIKey: JXRXCNLMYXMJBB-HIXSDJFHSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.47, ALogP 4.99, HBA 4, HBD 2, PSA 79.12, QED 0.43
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3ccc(CCC(=O)O)cc3)ccc21
InChIKey: WLKBQTWVLLDSGD-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.5, ALogP 5.64, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)OCCO3)ccc21
InChIKey: DFTYJVMZQNRUIU-KPKJPENVSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21
InChIKey: LOBZKCODPZKVDD-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 408.54, ALogP 5.3, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(CCC(=O)O)cc3)ccc21
InChIKey: YXVUTSFSLVWNLF-UHFFFAOYSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 5.28, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)SCCS3)ccc21
InChIKey: XMAZZFRPGGTZPU-KPKJPENVSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.66, ALogP 6.81, HBA 3, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
InChIKey: HOUMKQOYHWVXDO-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.67, ALogP 6.73, HBA 3, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc(CCC(=O)O)cc3)ccc21
InChIKey: WCHWNJSOINAPDZ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.54, ALogP 4.89, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(CC(=O)O)cc3)ccc21
InChIKey: BTDWGEWFAMYFFS-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 354.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3cccc(CC(=O)O)c3)ccc21
InChIKey: QAUHGDOVQAPERZ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.52, ALogP 5.81, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3ccc(CC(=O)O)cc3)ccc21
InChIKey: KKSJTCFCBMZBTB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.51, ALogP 4.5, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)c3cccc(CC(=O)O)c3)ccc21
InChIKey: LYYSQVHKYHHSFD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.51, ALogP 4.5, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(=O)CC2
InChIKey: XEOPKTLMBFFTMC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 529.06, ALogP 5.6, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(=O)C2(C)C
InChIKey: KEXUJWAAERQROS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.06, ALogP 5.6, HBA 8, HBD 2, PSA 110.28, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(O)CC2
InChIKey: JIPHDNRTCIBUTG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 531.08, ALogP 5.39, HBA 8, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(O)C2(C)C
InChIKey: DBJXQMDAIFLJAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 531.08, ALogP 5.39, HBA 8, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/O)CC2
InChIKey: DLZCCQFNABDGIZ-AWSUPERCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 544.08, ALogP 5.86, HBA 9, HBD 3, PSA 125.8, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/NC(C)=O)CC2
InChIKey: VSDUCKLXBOURDZ-KVQDIILNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 585.13, ALogP 5.52, HBA 9, HBD 3, PSA 134.67, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/NC(N)=O)CC2
InChIKey: HLXVNSXZZFVZLJ-PPFNPFNJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.12, ALogP 5.06, HBA 9, HBD 4, PSA 160.69, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/NC(=N)N)CC2
InChIKey: BVIAHDDZYFNPKK-QCFMCPCVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 585.13, ALogP 4.87, HBA 9, HBD 5, PSA 167.47, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/N1CCN(C)CC1)CC2
InChIKey: YGWRLCLAUPOHOX-PNFNHJRFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 626.23, ALogP 5.64, HBA 10, HBD 2, PSA 112.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)/C(=N/N1CCOCC1)CC2
InChIKey: GZWDPVIODHNNES-KJFHWCLQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 613.18, ALogP 5.72, HBA 10, HBD 2, PSA 118.04, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\O)C2(C)C
InChIKey: JEIPYDRWXCKHLM-AWSUPERCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 544.08, ALogP 5.86, HBA 9, HBD 3, PSA 125.8, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\NC(C)=O)C2(C)C
InChIKey: QAMCTSUGODOACP-KVQDIILNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.13, ALogP 5.52, HBA 9, HBD 3, PSA 134.67, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\NC(N)=O)C2(C)C
InChIKey: GHSPDHNQBYYRPD-PPFNPFNJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 586.12, ALogP 5.06, HBA 9, HBD 4, PSA 160.69, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\NC(=N)N)C2(C)C
InChIKey: LSCDZQIBQGIXAQ-QCFMCPCVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.13, ALogP 4.87, HBA 9, HBD 5, PSA 167.47, QED 0.14
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCN(C)CC1)C2(C)C
InChIKey: HRJNXIYDEXHXQM-PNFNHJRFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 626.23, ALogP 5.64, HBA 10, HBD 2, PSA 112.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N1CCOCC1)C2(C)C
InChIKey: PFSMCDKQRZABAK-KJFHWCLQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.18, ALogP 5.72, HBA 10, HBD 2, PSA 118.04, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(C)(C)C(N)CC2
InChIKey: VVTGYZYHWDWRMP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 530.09, ALogP 5.36, HBA 8, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C
InChIKey: WMLFTPJTSQTLNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 530.09, ALogP 5.36, HBA 8, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(NC(=O)CO)C2(C)C
InChIKey: MDXFROBQUMMBCD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 588.13, ALogP 4.51, HBA 9, HBD 4, PSA 142.54, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(NC(=O)CN(C)C)C2(C)C
InChIKey: PAPRNXKXHZHNHV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 615.2, ALogP 5.08, HBA 9, HBD 3, PSA 125.55, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C
InChIKey: BPVJQFHJSHSVCL-SDXDJHTJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.38, ALogP 1.74, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: XMQBOAWMBGORTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 319.32, ALogP 1.55, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21
InChIKey: BHTGILRQQGLDTH-JXAWBTAJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 333.34, ALogP 1.57, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: SIBLIOXEJPMNIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.77, ALogP 2.06, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: YFJSMGRSYXMILP-JXAWBTAJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.8, ALogP 2.08, HBA 4, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: KTVOFKWADZCVBB-JXAWBTAJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.25, ALogP 2.19, HBA 4, HBD 1, PSA 92.83, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
InChIKey: UHYFAOQEGGHJEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.32, ALogP 2.31, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: YUTOWHVJOWFFPO-VKAVYKQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.35, ALogP 1.34, HBA 6, HBD 1, PSA 135.97, QED 0.65
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RGKMKULXFZOUPF-XRGYSQAUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 468.72, ALogP 7.53, HBA 3, HBD 0, PSA 43.37, QED 0.29
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1
InChIKey: SXYLITRDEAEYTJ-GJZVSPAWSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 484.77, ALogP 7.52, HBA 3, HBD 1, PSA 38.69, QED 0.39
Compound (SMILES): C/C(=N\Nc1nc(C)cs1)c1ccc(Cl)c(Cl)c1
InChIKey: QRSUKPUQXRMEII-LZYBPNLTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain preincubated for 10 mins followed by Z-FR-AMC substrate addition measured for 5 mins at 12 secs time interval by flow cytometry relative to control
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.21, ALogP 4.59, HBA 4, HBD 1, PSA 37.28, QED 0.66