lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2-c2ccccc2)cc1
InChIKey: ALESCHYHLRTQKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 520.96, ALogP 2.93, HBA 7, HBD 3, PSA 148.54, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2-c2ccccc2)cc1
InChIKey: FTMQBPMLRMDJGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.41, ALogP 3.04, HBA 7, HBD 3, PSA 148.54, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=O)c1cc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n1)C(=O)N2
InChIKey: PGDVQHMUFMRJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 500.54, ALogP 2.58, HBA 7, HBD 3, PSA 148.54, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccccc43)c2-c2ccccc2)cc1
InChIKey: OWTKJBBUKLOBDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.51, ALogP 2.27, HBA 7, HBD 3, PSA 148.54, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)c2-c2ccccc2)cc1
InChIKey: MZYCHKRPGTXEFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 520.96, ALogP 2.93, HBA 7, HBD 3, PSA 148.54, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)c2-c2ccccc2)cc1
InChIKey: PXTMTAHWEKRYOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 565.41, ALogP 3.04, HBA 7, HBD 3, PSA 148.54, QED 0.32
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-c1ccccc1)C(=O)N2
InChIKey: LGKVFGNRHVLMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 516.54, ALogP 2.28, HBA 8, HBD 3, PSA 157.77, QED 0.33
Compound (SMILES): NCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: SINNKSZURBXUGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.3, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): NCCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: DLLUAWMFPBYJKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 2.69, HBA 3, HBD 1, PSA 44.48, QED 0.94
Compound (SMILES): NC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: GDMNTJOFBONCGH-MNOVXSKESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.1, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): NC[C@H]1CO[C@H](c2ccccc2)CO1
InChIKey: GDMNTJOFBONCGH-QWRGUYRKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.1, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): NCC1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: WIZVGYRDGBMRTK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.34, ALogP 2.3, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): NCCC1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: SFESLLNASKFHRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 2.69, HBA 3, HBD 1, PSA 44.48, QED 0.94
Compound (SMILES): c1ccc(CNC[C@@H]2COC[C@H](c3ccccc3)O2)cc1
InChIKey: VHVZNPMMXKIJMS-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 283.37, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CNC[C@H]2COC[C@H](c3ccccc3)O2)cc1
InChIKey: VHVZNPMMXKIJMS-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 283.37, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CC[C@]1(c2ccccc2)COC[C@@H](CNCc2ccccc2)O1
InChIKey: DSJWZNARKYVJRH-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.42, ALogP 3.5, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CC[C@]1(c2ccccc2)COC[C@H](CNCc2ccccc2)O1
InChIKey: DSJWZNARKYVJRH-VQTJNVASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.42, ALogP 3.5, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): c1ccc(CNC[C@@H]2COC[C@@](c3ccccc3)(C3CCCCC3)O2)cc1
InChIKey: DOAJDWYDPGLIME-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.52, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): c1ccc(CNC[C@H]2COC[C@@](c3ccccc3)(C3CCCCC3)O2)cc1
InChIKey: DOAJDWYDPGLIME-BJKOFHAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.52, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): c1ccc(CNCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: RRSAWZIITVDFOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 359.47, ALogP 4.14, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): c1ccc(CNCCC2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: GXWZMLKZZVQKSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.5, ALogP 4.53, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): c1ccc(CNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIKey: GMUAYJRTNPNRRO-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 283.37, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1
InChIKey: GMUAYJRTNPNRRO-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 283.37, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CNCC2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: CCDMUPGGWYVSBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 359.47, ALogP 4.14, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): c1ccc(CNCCC2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: MQXZNBYJMAMDBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.5, ALogP 4.53, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccccc2)c2cccnc12
InChIKey: FQENXGGVLOXLKU-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 298.37, ALogP 3.27, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccncc2)c2cccnc12
InChIKey: AYWKFWZEWGIUDG-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.36, ALogP 2.67, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: TWWFCOBVAKAKIT-UQVNRYHBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 692.78, ALogP -4.64, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: YWJOYCGRIUEJLI-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 708.85, ALogP -3.7, HBA 10, HBD 14, PSA 346.61, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: IJNARJVZENBVGC-YFNVTMOMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 664.76, ALogP -3.77, HBA 10, HBD 12, PSA 330.96, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DTIGZFODYCKUDI-YFNVTMOMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 664.76, ALogP -3.77, HBA 10, HBD 12, PSA 330.96, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: LUFPXONZDNCKNJ-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 693.76, ALogP -4.45, HBA 10, HBD 13, PSA 360.06, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIKey: WGRONEDMKFPESM-SXYSDOLCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 693.76, ALogP -4.45, HBA 10, HBD 13, PSA 360.06, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: JDHTWBCWXCCGJS-RRWJDLRRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 895.97, ALogP -6.67, HBA 15, HBD 17, PSA 454.86, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: JDHTWBCWXCCGJS-UIKBPVRQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 895.97, ALogP -6.67, HBA 15, HBD 17, PSA 454.86, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: LSQMBMCEFHSRMB-FLDZCKPISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using AbzdR-G-L-EDDnp as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 910, ALogP -6.28, HBA 15, HBD 17, PSA 454.86, QED 0.02
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CCOC(C)C)c(OC)c1
InChIKey: DXIQTQJXBHFBHK-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.44, ALogP 3.02, HBA 6, HBD 1, PSA 65.48, QED 0.78
Compound (SMILES): COc1ccccc1-c1cc(=O)[nH]c(=S)[nH]1
InChIKey: CHIYLSFVNLCDBQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.28, ALogP 2.11, HBA 3, HBD 2, PSA 57.88, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1
InChIKey: LJBUZOGABRDGBR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric analysis
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 321.36, ALogP 1.08, HBA 6, HBD 2, PSA 99.34, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
InChIKey: ICYNYWFGIDGBRD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 325.78, ALogP 1.72, HBA 5, HBD 2, PSA 90.11, QED 0.84
Compound (SMILES): C#Cc1ccccc1OC(=O)OCCC(C)(C)C
InChIKey: JPGYGEBSGYJKBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 246.31, ALogP 3.62, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): C#Cc1ccc(OC(=O)OCCC(C)(C)C)cc1
InChIKey: XHMKXUNPRAKYAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 246.31, ALogP 3.62, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): C#Cc1ccccc1OC(=O)OCC[Si](C)(C)C
InChIKey: MGZKXMFXKBXRPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 262.38
Compound (SMILES): C#Cc1ccc(OC(=O)OCC[Si](C)(C)C)cc1
InChIKey: YYYIEEUTUDGAFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 262.38
Compound (SMILES): C#Cc1ccccc1NC(=O)OCCC(C)(C)C
InChIKey: UTUAGAUADBXAKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.32, ALogP 3.65, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C#Cc1ccc(NC(=O)OCCC(C)(C)C)cc1
InChIKey: FMQXEJHFOBCCPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 245.32, ALogP 3.65, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C#Cc1ccccc1NC(=O)OCC[Si](C)(C)C
InChIKey: CAWADNORPQQCGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.4
Compound (SMILES): C#Cc1ccc(NC(=O)OCC[Si](C)(C)C)cc1
InChIKey: SMPCUMIIYVEQFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 261.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1)C2
InChIKey: XIZNPCOANDHZGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.34, ALogP 2.7, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(C)cc1)C2
InChIKey: QOMHBCBROBLKOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: HSMMJOUCZZLYOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 339.39, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: IBQTUDJWFXBDTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.36, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: WTOFYFCWHZDYLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(F)cc1)C2
InChIKey: JTMZFFLMXWEAFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.33, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: XHXCMDALVCAUSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.78, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(Br)cc1)C2
InChIKey: DIICHNLMTRCTQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.23, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(C)c1)C2
InChIKey: ZBRDIUBQXIYEBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCc1cccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: YEFRMKWPLGBQRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.39, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: WNRFVVHTPYZICF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.36, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOc1cccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CNZIDPVXUFSJEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(F)c1)C2
InChIKey: OKAVUOMJAGALCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 329.33, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(Cl)c1)C2
InChIKey: CTOFXPTYLFIWMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.78, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(Br)c1)C2
InChIKey: KOSUCKLBBCJIND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.23, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1C)C2
InChIKey: MICVCQXADHILDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: IWTAUJSTUKWUKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 339.39, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: OZMDVZJVXCRYEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.36, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: PGMMLDYEAFGAOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1F)C2
InChIKey: BTWFYALHGJFPSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.33, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1Cl)C2
InChIKey: VJHZDNPGDKWBSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.78, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1Br)C2
InChIKey: GAPNLEWLECCIDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.23, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2ccccc2o1.[Br-]
InChIKey: XTHCFMXESYJGAY-UEIGIMKUSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.4, ALogP 4.66, HBA 2, HBD 0, PSA 34.09, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2ccccc2o1.[Br-]
InChIKey: WFAOTIJBXVKSOI-CALJPSDSSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.3, ALogP 5.43, HBA 2, HBD 0, PSA 34.09, QED 0.25
Compound (SMILES): Cc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3CCc3ccccc32)cc1
InChIKey: YLWYLXAUARCZSU-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 403.55, ALogP 4.53, HBA 3, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): N[C@@H](CSC1(c2ccc(Cl)cc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: QRWODXKUJTXKGE-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.97, ALogP 4.88, HBA 3, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): N[C@@H](CSC1(c2ccc(-c3ccccc3)cc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: OLGTXYSPZSAATM-NDEPHWFRSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 465.62, ALogP 5.89, HBA 3, HBD 2, PSA 63.32, QED 0.37
Compound (SMILES): N[C@@H](CSC1(c2ccc(Oc3ccccc3)cc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: YEKVMIPBHFKIJL-NDEPHWFRSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.62, ALogP 6.01, HBA 4, HBD 2, PSA 72.55, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3CCc3ccccc32)cc1
InChIKey: HOZUVSWMRLUDRB-VWLOTQADSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.63, ALogP 5.52, HBA 3, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): N[C@@H](CSC1(c2cccc(C(F)(F)F)c2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: DODOYAOQISACCJ-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.52, ALogP 5.24, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): N[C@@H](CSC1(c2cccc(Cl)c2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: CCHRUWHJOUAPQZ-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.97, ALogP 4.88, HBA 3, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1ccccc1C1(SC[C@H](N)C(=O)O)c2ccccc2CCc2ccccc21
InChIKey: VBTPZIVDBUQRSJ-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.55, ALogP 4.53, HBA 3, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2C=Cc2ccccc21)C(=O)O
InChIKey: DAHQDVMVHFWMSP-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.5, ALogP 5.63, HBA 3, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIKey: PHHHHYGUVGPBLS-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP (unknown origin) ATPase activity preincubated for 30 mins followed by ATP addition and measured after 15 mins by Kinase-Glo Plus reagent based luminescence analysis
Measurement: IC50 = 27.61 nM (pChEMBL 7.559999942779541)
Descriptors: MW 417.53, ALogP 4.62, HBA 4, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): Cc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIKey: KCUGWQRFPCYWEP-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.53, ALogP 4.92, HBA 3, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): N[C@@H](CSC1(c2ccc(Cl)cc2)c2ccccc2C=Cc2ccccc21)C(=O)O
InChIKey: TXHUDGPLZWHMHW-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.95, ALogP 5.26, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): N[C@@H](CSC1(c2ccc(-c3ccccc3)cc2)c2ccccc2C=Cc2ccccc21)C(=O)O
InChIKey: FPPSEOMMHZNGGQ-NDEPHWFRSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.6, ALogP 6.27, HBA 3, HBD 2, PSA 63.32, QED 0.35
Compound (SMILES): N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: UFLVBAPQKJUKKB-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.46, ALogP 5.25, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2COc2ccccc21)C(=O)O
InChIKey: FXLYGWPTBHHAJC-AJZOCDQUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.49, ALogP 5.03, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2Sc2ccccc21)C(=O)O
InChIKey: KYWBAFBGRFCKBB-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.53, ALogP 5.61, HBA 4, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CSc2ccccc21)C(=O)O
InChIKey: NJSBCHYXOUEFMA-AJZOCDQUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.56, ALogP 5.75, HBA 4, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): N[C@@H](CSC1(c2ccccc2)c2ccccc2CCSc2ccccc21)C(=O)O
InChIKey: GBASDOMZUWZJEQ-XEGCMXMBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.59, ALogP 4.77, HBA 4, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)c2-c2ccccc2)cc1
InChIKey: GTHFDSUHOMRPGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.51, ALogP 2.18, HBA 9, HBD 3, PSA 191.68, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2-c2ccccc2)cc1
InChIKey: VACFFWNGDSQKKJ-BFYITVNDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 576.64, ALogP 3.87, HBA 7, HBD 2, PSA 139.75, QED 0.28
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccccc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BEDHGUHWDPLEAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 425.43, ALogP 0.19, HBA 8, HBD 4, PSA 174.56, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LWOFDWPJYLPYEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.88, ALogP 0.84, HBA 8, HBD 4, PSA 174.56, QED 0.42
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YXUSNMHZXMUWOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.33, ALogP 0.95, HBA 8, HBD 4, PSA 174.56, QED 0.38
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1cnn(-c3ccc(S(N)(=O)=O)cc3)c1N)C(=O)N2
InChIKey: KOQXOIGEFGOQQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.46, ALogP 0.2, HBA 9, HBD 4, PSA 183.79, QED 0.4
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GQJHXMFPCFNLPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.43, ALogP 0.1, HBA 10, HBD 4, PSA 217.7, QED 0.3
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IKEKGPBBSILIDZ-IADYIPOJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 515.56, ALogP 1.78, HBA 8, HBD 3, PSA 165.77, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2
InChIKey: MGEFUUBEKQFGOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1
InChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 262.35, ALogP 3.19, HBA 4, HBD 2, PSA 64.35, QED 0.65