lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: UXNUQVZRIJPJBL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SIILILXNZLEIIT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 kinase domain (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.57, ALogP 4.96, HBA 5, HBD 2, PSA 60.5, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccccn4)cc3)cc2C(F)(F)F)CC1
InChIKey: WFFMZNUFMBCFFK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: AUPYVVPKMKSJTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.55, ALogP 4.92, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): CCC1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: SCDSODVRFBVFCJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 6.41, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): CCN1CCC(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: XXWRAKBOXUAFCG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 6.06, HBA 4, HBD 1, PSA 54.46, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cccnc4)cc3)cc2C2CC2)CC1
InChIKey: GCWHNLMIBHEEER-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.78, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(COc1ccc(-c2cccnc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: ANUKWIYBPKFKPT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.19, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIKey: WRWSZPDJAJPFBH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.58, ALogP 5.31, HBA 5, HBD 1, PSA 57.7, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(C(=O)NC)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: NLJFXMLHZRMOLA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP 4.28, HBA 6, HBD 2, PSA 86.8, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)COc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: FKCRUIWBTDNJFG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 555.6, ALogP 4.88, HBA 6, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RVMLNNCKNCFOFH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.62, ALogP 4.91, HBA 6, HBD 3, PSA 89.6, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ZJWPYYIRORJZPQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 526.56, ALogP 4.18, HBA 6, HBD 4, PSA 98.39, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: LLDMEDJNOJVTEE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 4.82, HBA 6, HBD 4, PSA 98.39, QED 0.3
Compound (SMILES): O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIKey: FCCJIRJUDAWXRO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.6, ALogP 4.57, HBA 6, HBD 4, PSA 98.39, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: JONUUBFCZUAOFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 < 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 580.65, ALogP 5.3, HBA 6, HBD 3, PSA 89.6, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1
InChIKey: CGMQSJXTBXHOTH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 < 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 584.62, ALogP 5.05, HBA 6, HBD 3, PSA 89.6, QED 0.31
Compound (SMILES): Cc1cc(C)c2cc(C3=CCCCC3)c(C)nc2c1
InChIKey: WKEPDBATSXCFTN-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S proteasome tryptic beta2-like activity using Z-ARR-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.37, ALogP 5.12, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): Cc1nc2ccc(N3CCCCC3)cc2cc1C1=CCCCC1
InChIKey: RJYHKXUMQFPEHX-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S proteasome tryptic beta2-like activity using Z-ARR-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.45, ALogP 5.49, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CN(C)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)cc2c1
InChIKey: WZDHUXYPWVWTPR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotryptic-like activity using Suc-LLVY-AMC as substrate assessed as fluorescence quinching control by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.43, ALogP 5.63, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3noc(-c4cccs4)n3)cc2)CCCCC1
InChIKey: TYGJZXJBFCANQH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate measured after 10 to 80 mins by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.51, ALogP 3.54, HBA 7, HBD 2, PSA 120.91, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c3c(cccc13)C(=O)N(CCCCN1CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC1)C2=O
InChIKey: WCNVCGGOZIHRLK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 632.74, ALogP 6.29, HBA 7, HBD 2, PSA 99.57, QED 0.14
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[N+](=O)[O-])C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIKey: HMEFKYRCNZDJCR-MCEBTLFFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of m-calpain (unknown origin) using Suc-LY-AMC as substrate by fluorometric assay
Measurement: Ki = 2028 nM (pChEMBL 5.690000057220459)
Descriptors: MW 715.8, ALogP 4.53, HBA 9, HBD 4, PSA 195.07, QED 0.13
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)OCc3ccccc3)Cc3ccc([N+](=O)[O-])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N[C@H](C=O)CC(C)C)NC2=O)cc1
InChIKey: NVHZCIZJLRSBJN-SNZVYYTPSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of m-calpain (unknown origin) using Suc-LY-AMC as substrate by fluorometric assay
Measurement: Ki = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 779.85, ALogP 4.73, HBA 10, HBD 4, PSA 204.3, QED 0.09
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CC(C)C)cc1
InChIKey: XBVAUJGERBBMRO-KYAVEVODSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of m-calpain (unknown origin) using Suc-LY-AMC as substrate by fluorometric assay
Measurement: Ki = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 720.87, ALogP 4.72, HBA 7, HBD 4, PSA 151.93, QED 0.1
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C#N)cc1
InChIKey: YXKVDJDRMLYUNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 411.85, ALogP 3.44, HBA 7, HBD 2, PSA 108.37, QED 0.6
Compound (SMILES): C#Cc1ccc(Cn2ccnc2CCc2c(Cl)c(O)cc(O)c2C(=O)OC)cc1
InChIKey: VCEVCZMNQTTXPP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.86, ALogP 3.55, HBA 6, HBD 2, PSA 84.58, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(F)c1
InChIKey: YIZCSFCGGFGPMT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.83, ALogP 3.71, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZBHWRKZTEDNOAJ-XDGHFRMESA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.21, ALogP -0.08, HBA 6, HBD 5, PSA 119.25, QED 0.47
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIKey: CMJDFSMZQLPHGD-ROYKXYEVSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.38, ALogP -0.12, HBA 6, HBD 5, PSA 119.25, QED 0.52
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: YPDPEMBICCTKBU-ROYKXYEVSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.38, ALogP -0.12, HBA 6, HBD 5, PSA 119.25, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc(C(F)(F)F)c2)cc1
InChIKey: COPQJIWLCNSFTH-PCMBYBMQSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.39, ALogP 0.77, HBA 7, HBD 5, PSA 143.04, QED 0.46
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: GNVPUHGUOBDPSL-FGDGVPSKSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.27, ALogP -1.97, HBA 10, HBD 5, PSA 205.53, QED 0.28
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: VBRJQJSSBBQIMY-OQPYTZTLSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.56, ALogP 0.87, HBA 7, HBD 5, PSA 145.19, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)[C@@H](O)[C@@H]2O)cc1
InChIKey: QYROCIZAUONYDT-UDOUVNBHSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.41, ALogP 1.22, HBA 7, HBD 5, PSA 145.19, QED 0.34
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: IHJLHPKDAHRLLB-XVBLYABRSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533, ALogP 1.52, HBA 7, HBD 5, PSA 145.19, QED 0.31
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: POFDPQACEBXYOE-OQPYTZTLSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 533, ALogP 1.52, HBA 7, HBD 5, PSA 145.19, QED 0.31
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: IXEYHLHOLROZNK-BVGQCQFASA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 567.45, ALogP 2.18, HBA 7, HBD 5, PSA 145.19, QED 0.29
Compound (SMILES): O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIKey: OZOZQIXWXYGYTG-DWRINVRQSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.99, ALogP 0.92, HBA 8, HBD 5, PSA 158.08, QED 0.3
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1
InChIKey: MPZFVCYRXPGUGA-CHCHAMRTSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 523.57, ALogP 0.74, HBA 8, HBD 5, PSA 168.98, QED 0.3
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1
InChIKey: ALWSLTBGKQGBSS-GOYMMELRSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo assay in presence of MgATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.57, ALogP 0.57, HBA 8, HBD 6, PSA 182.49, QED 0.24
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1F
InChIKey: ZSOSABCCZBVPKA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 404.83, ALogP 3.71, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1Cl
InChIKey: VMPILXRUWAHARK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 421.28, ALogP 4.22, HBA 6, HBD 2, PSA 84.58, QED 0.58
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1Br
InChIKey: VJOBAVQJKCRKMD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.73, ALogP 4.33, HBA 6, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1C
InChIKey: PEFYDELFDHTYQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 400.86, ALogP 3.88, HBA 6, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC
InChIKey: NCHMAYMWNJCRJC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 416.86, ALogP 3.58, HBA 7, HBD 2, PSA 93.81, QED 0.57
Compound (SMILES): CCc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: YKPMZIDESFSCCT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.89, ALogP 4.13, HBA 6, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): CCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: ZPXKRKAPYWMXER-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 430.89, ALogP 3.97, HBA 7, HBD 2, PSA 93.81, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC(C)C
InChIKey: FNMCPKMNNWNMIZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.92, ALogP 4.36, HBA 7, HBD 2, PSA 93.81, QED 0.5
Compound (SMILES): CCCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: RGRWBTOEZXYCTR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.92, ALogP 4.36, HBA 7, HBD 2, PSA 93.81, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1C(F)(F)F
InChIKey: BTWPNTHCPDYUOC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 454.83, ALogP 4.59, HBA 6, HBD 2, PSA 84.58, QED 0.53
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)cc1OC
InChIKey: LHXWUVBOCOFXIJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 430.89, ALogP 3.88, HBA 7, HBD 2, PSA 93.81, QED 0.55
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccoc1
InChIKey: PCRMFPWRNYGMHI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.8, ALogP 3.16, HBA 7, HBD 2, PSA 97.72, QED 0.64
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccco1
InChIKey: PMWKMDIQIPZFNE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.8, ALogP 3.16, HBA 7, HBD 2, PSA 97.72, QED 0.64
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)o1
InChIKey: SATVTSOICCZRGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.82, ALogP 3.47, HBA 7, HBD 2, PSA 97.72, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)o1
InChIKey: HIYQDMHJUHUDDN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.24, ALogP 3.81, HBA 7, HBD 2, PSA 97.72, QED 0.6
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1oc(C)cc1C
InChIKey: GNBIYNAHUNUGKW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 404.85, ALogP 3.78, HBA 7, HBD 2, PSA 97.72, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccs1
InChIKey: IQMVNRGVIDNIAN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 392.86, ALogP 3.63, HBA 7, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccsc1
InChIKey: AOCUFIAKBVXZPG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 392.86, ALogP 3.63, HBA 7, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)s1
InChIKey: BXBPDAYTOBGSSU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.89, ALogP 3.94, HBA 7, HBD 2, PSA 84.58, QED 0.61
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)s1
InChIKey: UIHMDTBRENUSSC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 427.31, ALogP 4.28, HBA 7, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cc(Cl)cs1
InChIKey: CLEDSRCNMNEHKT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.31, ALogP 4.28, HBA 7, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1sccc1Cl
InChIKey: OXGRRAXBJQCONA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 3160 nM (pChEMBL 5.5)
Descriptors: MW 427.31, ALogP 4.28, HBA 7, HBD 2, PSA 84.58, QED 0.57
Compound (SMILES): O=c1[nH]c2nccc(Cl)c2[nH]c1=O
InChIKey: FIVKZRZFGFWRJS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 197.58, ALogP 0.26, HBA 3, HBD 2, PSA 78.61, QED 0.6
Compound (SMILES): O=c1[nH]c2nccc(Br)c2[nH]c1=O
InChIKey: GOYADDVNEFFQRY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 242.03, ALogP 0.37, HBA 3, HBD 2, PSA 78.61, QED 0.65
Compound (SMILES): NCC(N)P(=O)(O)O
InChIKey: CCYLOQJVEOHSGI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 140.08, ALogP -1.59, HBA 3, HBD 4, PSA 109.57, QED 0.35
Compound (SMILES): CNCC(N)P(=O)(O)O
InChIKey: ZQVMIWFDBJSLTM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 154.11, ALogP -1.33, HBA 3, HBD 4, PSA 95.58, QED 0.38
Compound (SMILES): CCCNCC(N)P(=O)(O)O
InChIKey: WQIIZRIJSQZVGR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 182.16, ALogP -0.55, HBA 3, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)CNCC(N)P(=O)(O)O
InChIKey: BMIDTGOWAMFSGD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 196.19, ALogP -0.31, HBA 3, HBD 4, PSA 95.58, QED 0.45
Compound (SMILES): CCCCCCNCC(N)P(=O)(O)O
InChIKey: JREUTUCRLBCPNH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 224.24, ALogP 0.62, HBA 3, HBD 4, PSA 95.58, QED 0.36
Compound (SMILES): NCCNCC(N)P(=O)(O)O
InChIKey: YZZVYJAKRZZYBF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 183.15, ALogP -2, HBA 4, HBD 5, PSA 121.6, QED 0.25
Compound (SMILES): CN(C)CCNCC(N)P(=O)(O)O
InChIKey: ARYLOGLNSUZRSA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 211.2, ALogP -1.4, HBA 4, HBD 4, PSA 98.82, QED 0.32
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)O
InChIKey: FCNVXOHFLIBILW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 222.22, ALogP 0.37, HBA 3, HBD 4, PSA 95.58, QED 0.52
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)O
InChIKey: PTRBOGHDUIAFRB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 236.25, ALogP 0.76, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): NC1CCCCC1NCC(N)P(=O)(O)O
InChIKey: JQPUWMCHQHVQGE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 237.24, ALogP -0.69, HBA 4, HBD 5, PSA 121.6, QED 0.41
Compound (SMILES): NC(CNCC1CCCO1)P(=O)(O)O
InChIKey: XELVYRKYZFBRMR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 224.2, ALogP -0.78, HBA 4, HBD 4, PSA 104.81, QED 0.46
Compound (SMILES): NC(CNCC1CCNCC1)P(=O)(O)O
InChIKey: URLVWQSQTPWELN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 237.24, ALogP -0.96, HBA 4, HBD 5, PSA 107.61, QED 0.39
Compound (SMILES): NC(CNCCN1CCNCC1)P(=O)(O)O
InChIKey: URXWEUUHBUFBRN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 252.25, ALogP -2.06, HBA 5, HBD 5, PSA 110.85, QED 0.27
Compound (SMILES): NC(CNCc1ccccc1)P(=O)(O)O
InChIKey: TYSJLDXCWVWYDI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 230.2, ALogP 0.24, HBA 3, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): CC(NCC(N)P(=O)(O)O)c1ccccc1
InChIKey: LRYVOWVFITYCIO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 244.23, ALogP 0.8, HBA 3, HBD 4, PSA 95.58, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: QNKKKMQBKFURKO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 286.31, ALogP 1.54, HBA 3, HBD 4, PSA 95.58, QED 0.62
Compound (SMILES): NC(CNCCc1ccccc1)P(=O)(O)O
InChIKey: DRHNMARMYWMTKK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 244.23, ALogP 0.28, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): Nc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: ZMOXZXZELGWRBL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 245.22, ALogP -0.18, HBA 4, HBD 5, PSA 121.6, QED 0.36
Compound (SMILES): COc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: VWNDRFCIOOHIKL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.23, ALogP 0.25, HBA 4, HBD 4, PSA 104.81, QED 0.55
Compound (SMILES): NCc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: PRJZGAQJDFCWMW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 259.25, ALogP -0.3, HBA 4, HBD 5, PSA 121.6, QED 0.45
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)O)cc1
InChIKey: HFIVLLBFACNAFN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human alanyl aminopeptidase M1 using Ala-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 274.26, ALogP 0.29, HBA 4, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: AGQYESULXBATKV-MNDYBZJGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 367.89 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.64, ALogP 4.86, HBA 10, HBD 2, PSA 145.47, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: XWVIXWVXOLKNKR-AQLQTECXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 862.42 nM (pChEMBL 6.059999942779541)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: RALXQSUJFFLQBR-AQLQTECXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 299.73 nM (pChEMBL 6.519999980926514)
Descriptors: MW 647.54, ALogP 5.63, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: MZRQMAIBNDXWEQ-BVMLUPFRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 295.77 nM (pChEMBL 6.53000020980835)
Descriptors: MW 582.67, ALogP 5.17, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: AKHXOIJBMVXWSJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3113.84 nM (pChEMBL 5.510000228881836)
Descriptors: MW 617.11, ALogP 5.82, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: PPHITHNLCOUDOY-LPEPFOFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 272.62 nM (pChEMBL 6.559999942779541)
Descriptors: MW 661.56, ALogP 5.93, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XWDGSSYFCBMVEA-BVMLUPFRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 310.48 nM (pChEMBL 6.510000228881836)
Descriptors: MW 598.67, ALogP 4.87, HBA 11, HBD 2, PSA 154.7, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: KHDZTPNMZCTKCJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 19.04 nM (pChEMBL 7.71999979019165)
Descriptors: MW 633.11, ALogP 5.52, HBA 11, HBD 2, PSA 154.7, QED 0.13
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: UUCGFRNSTWGDKJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 17.49 nM (pChEMBL 7.760000228881836)
Descriptors: MW 677.56, ALogP 5.63, HBA 11, HBD 2, PSA 154.7, QED 0.12
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMRRGNCWJFQTPB-QTQZEZTPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.47, ALogP 0.69, HBA 11, HBD 5, PSA 164.46, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CATQJVYULSTQBK-KOQODJNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 897.1, ALogP -2.18, HBA 12, HBD 16, PSA 404.89, QED 0.02
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) assessed as inhibition of late sodium current by manual patch clamp method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) assessed as inhibition of late sodium current by manual patch clamp method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)O)c2)NC(=O)N1
InChIKey: SJWYJDDFSFWNTR-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.38, ALogP 2.67, HBA 4, HBD 5, PSA 136.21, QED 0.45