lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: DHMRFGYKNXQOFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in CHO cells by Qpatch method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 420.51, ALogP 5.07, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1)NO
InChIKey: HUKJAHRJEYMMCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in CHO cells by Qpatch method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.55, ALogP 5.92, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: ZTVVPWQVJFSRNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 571.08, ALogP 3.48, HBA 8, HBD 2, PSA 153.74, QED 0.36
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: ZOIYKGRBSHHKHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 585.11, ALogP 3.79, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: CWLSBWCZNQYTAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 601.11, ALogP 3.49, HBA 9, HBD 2, PSA 162.97, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: FEWNXBXHOAZCSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.07, ALogP 3.62, HBA 8, HBD 2, PSA 153.74, QED 0.35
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Cl)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: MHJVDJCHGQODBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 605.53, ALogP 4.14, HBA 8, HBD 2, PSA 153.74, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: NSAZHLULDCZWGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 649.98, ALogP 4.25, HBA 8, HBD 2, PSA 153.74, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCNC(=O)C4)CC3)cc1)C(=O)C2
InChIKey: BZZYIHQWCXHSMZ-FMSKOOSDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 645.24, ALogP 6.24, HBA 6, HBD 1, PSA 74.35, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Mus musculus
UniProt: P23804
Assay: Inhibition of mouse MDM2 by TR-FRET assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC5 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1144.39
Compound (SMILES): Cc1cc2c(ccc3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: MTUMFLJDHUBKMO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time-dependent inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 276.29, ALogP 4.51, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1
InChIKey: ATEBPIVIGFANOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time-dependent inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.29, ALogP 4.22, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: YLBJUQRSGWIVKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 457.94, ALogP 3.18, HBA 6, HBD 1, PSA 110.65, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: QBJTZMHQYSXLMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.97, ALogP 3.49, HBA 6, HBD 1, PSA 110.65, QED 0.63
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIKey: NXBWJJHYCRESQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 487.97, ALogP 3.19, HBA 7, HBD 1, PSA 119.88, QED 0.59
Compound (SMILES): CC(=O)N1N=C(c2ccc(F)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: NGIOVWXTQBULOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 475.93, ALogP 3.32, HBA 6, HBD 1, PSA 110.65, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: ZQMHJCVLFXYNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 492.39, ALogP 3.83, HBA 6, HBD 1, PSA 110.65, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIKey: UVMGQWWSRIRLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 536.84, ALogP 3.94, HBA 6, HBD 1, PSA 110.65, QED 0.54
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CNRVYOXTSZKBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.47, ALogP 1.62, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: SBPYCGVXRUWAID-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.44, ALogP 1.62, HBA 5, HBD 2, PSA 104.97, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JTGWICNCMKOOBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.43, ALogP 1.76, HBA 5, HBD 2, PSA 104.97, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FHBNALWMHNMNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.88, ALogP 2.28, HBA 5, HBD 2, PSA 104.97, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIKey: CZGBTWNOFQSMJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 390.47, ALogP 1.93, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C
InChIKey: LIXCKEGDQZELHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.49, ALogP 2.24, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIKey: QDLAOZAPTVERME-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 114.2, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1
InChIKey: YODKCZPCWVRTCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 114.2, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(Br)cc4)n3)CC2)cc1
InChIKey: STFQQFBHIRCAGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 533.41, ALogP 2.84, HBA 7, HBD 2, PSA 130.75, QED 0.52
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIKey: JQMAFZCTLIJFHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 522.51, ALogP 3.1, HBA 7, HBD 2, PSA 130.75, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1
InChIKey: HAPSXOFHRWGPLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 494.53, ALogP 2.83, HBA 8, HBD 2, PSA 143.89, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: RNPDTYBCYKNNMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.38, ALogP 2.74, HBA 3, HBD 2, PSA 55.81, QED 0.86
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: TYSNQBHFNAIYOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.36, ALogP 2.75, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IRAQSPAOBMLQJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.35, ALogP 2.89, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MELLLIWJFNLRKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 331.8, ALogP 3.4, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(O)cc3)CC2)c1
InChIKey: PNPYBDONKBUKGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 311.38, ALogP 3.05, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC
InChIKey: RORWDTCBTBGWNA-HNNXBMFYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human PDE1C1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.82, ALogP 4.98, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CXIJBWKOZIQDPV-FQBWVUSXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.6, ALogP -1.62, HBA 14, HBD 2, PSA 229.99, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: AIFRWGWZEZORFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.56, ALogP 3.71, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: JDIARTVEJLXNKZ-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.3, ALogP 0.09, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1nccnc1N
InChIKey: JQKWWZFDAHSXFS-UWVGGRQHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.29, ALogP -0.64, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1nccnc1N
InChIKey: XYQVPHXGOHGQFR-IUCAKERBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.18, ALogP 0.12, HBA 7, HBD 4, PSA 172.98, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)c1cnccn1
InChIKey: PBNFVLRTBHZJGT-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 609.17, ALogP 0.23, HBA 6, HBD 3, PSA 146.96, QED 0.4
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1Br
InChIKey: JZEDEIDXZNCULP-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.3, ALogP -0.21, HBA 7, HBD 2, PSA 136.1, QED 0.63
Compound (SMILES): CCn1c(I)nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: DGXZNFJLWJRJCR-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as induction of changes in intracellular Ca2+ level by FLIPR method
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 637.22, ALogP 0.72, HBA 7, HBD 2, PSA 136.1, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2Cl)c1
InChIKey: GEFQQWLDJYHNNX-OLWNVYNHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 771.34, ALogP 3.7, HBA 13, HBD 6, PSA 194.68, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1
InChIKey: UQDVUOYWYYMUDX-FLFQWRMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 492.46, ALogP 5.36, HBA 5, HBD 1, PSA 77.45, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1
InChIKey: QLFZIGDAGVQUNR-FLFQWRMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 448.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.45, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C2CCCCC2)cc1
InChIKey: JLROBRIEUQFTSY-FLFQWRMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.56, ALogP 4.74, HBA 5, HBD 1, PSA 77.45, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C2CCCCC2)cc1
InChIKey: XWVSQDVKYUANDF-LNVKXUELSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.57, ALogP 4.51, HBA 7, HBD 1, PSA 120.59, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)cc1
InChIKey: DKSBNGHUMSUEKT-DAFNUICNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 482.46, ALogP 5.91, HBA 5, HBD 1, PSA 77.45, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: ICYQYHUHWIFUDW-LVWGJNHUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.58, ALogP 4.47, HBA 6, HBD 1, PSA 101.24, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3F)n2C2CCCCC2)cc1
InChIKey: IETDIJVGOGPMHF-DAFNUICNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 449.55, ALogP 4.88, HBA 5, HBD 1, PSA 77.45, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)cc1
InChIKey: JZBRPTOTCNQKNA-LNVKXUELSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 458.57, ALogP 4.51, HBA 7, HBD 1, PSA 120.59, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2C2CCCCC2)cc1
InChIKey: AKCVKHJWJCIUQX-OHYPFYFLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.67, ALogP 6.27, HBA 5, HBD 1, PSA 77.45, QED 0.36
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: RLIQPYPOGXEKSF-GYHWCHFESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.6, ALogP 4.91, HBA 5, HBD 1, PSA 77.45, QED 0.64
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIKey: IKGASMNOEDXJEV-GYHWCHFESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 443.59, ALogP 4.61, HBA 6, HBD 1, PSA 86.68, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3cccs3)n2C2CCCCC2)cc1
InChIKey: JWBFUKIJOWKJLJ-VZCXRCSSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 419.6, ALogP 4.66, HBA 6, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2C2CCCCC2)cc1
InChIKey: UTJDOVBXBQXJFK-LNVKXUELSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12
Measurement: Ki = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 413.57, ALogP 4.6, HBA 5, HBD 1, PSA 77.45, QED 0.68
Compound (SMILES): COc1ncc(-c2ccc3nc(NC(=O)NC4CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YVAOMSDQXISTTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.51, ALogP 3.02, HBA 8, HBD 3, PSA 139.61, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1
InChIKey: YCMPAJXRYQKAKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.62, ALogP 3.2, HBA 9, HBD 3, PSA 142.85, QED 0.26
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1
InChIKey: RDPNIWXBEYDORQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.71, ALogP 2.85, HBA 5, HBD 0, PSA 67.39, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1
InChIKey: VHAMFIBHKMACOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: [3H]-M-MPEP Radioligand Binding Assay: After thawing, membrane homogenates were re-suspended in the binding buffer (50 mM HEPES pH 7.5, 150 mM NaCl) to a final assay concentration of 2.5 μg protein per well. Saturation isotherms were determined by the addition of various concentrations (0-50 nM) of [3H]-M-MPEP (Gasparini et al. Bioorg. Med. Chem Lett. 2002, 12, 407-409) in a total reaction volume of 250 μL for 90 min at rt. At the end of the incubation, membranes were filtered onto a 96-well GF/B filter pre-incubated with 0.1% polyethylenimine, with a Tomtec cell harvester and washed 5 times with 0.5 mL distilled water. Non-specific binding (NSB) was measured in the presence of 0.1 mM MPEP hydrochloride (Tocris bioscience, catalogue number 1212). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For competition binding experiments, membranes were incubated with [3H]-M-MPEP at a concentration equal to the KD value of the radioligand and 10 concentrations of the inhibitory compound (typically between the ranges of 0.1 mM-3.16 pM). IC50 values were derived from the inhibition curve and the equilibrium dissociation constant (Ki) values were calculated using the Cheng-Prussoff equation. The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 292.73, ALogP 3.73, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: FQAXDSVNYVVQSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): CN1CCC[C@H]1COc1cccc(O)c1
InChIKey: GMXMIEACANMTOP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CN1CC[C@H]1COc1cccc(O)c1
InChIKey: WPIOOGNLSRYEIU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes by liquid scintillation counting method
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 193.25, ALogP 1.48, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CN1CCC[C@H]1COc1cncc(O)c1
InChIKey: VRDFPEYWEQFXGS-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 208.26, ALogP 1.26, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): C[C@@H](Oc1cccnc1)[C@@H]1CCCN1C
InChIKey: IPXAAUDJZYMFFH-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1
InChIKey: GAGGCNZJYKWGJL-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibition of pig 15-LOX-1 expressed in Sf9 cells assessed as reduction in conversion of arachidonic acid to 15-HETE pre-incubated 5 min before arachidonic acid substrate addition by HPLC-UV spectroscopy
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CN(C)c1ccc(C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc1.Cl
InChIKey: PFASXTGIKQFHMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as enzyme-mediated Amyloid beta peptide (1 to 42) aggregation incubated for 5 hrs by thioflavin-T based fluorometric assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.52, ALogP 4.02, HBA 4, HBD 2, PSA 57.26, QED 0.63
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LKRYOMVAVRZUMD-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA method
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.26, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: LEKYBEUSNCUHQO-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA method
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.26, ALogP 4.44, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O
InChIKey: DBPWKRQKYPFTJB-VHSXEESVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of recombinant human PNP using inosine as substrate by xanthine oxidase coupling enzyme assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.38, ALogP 0.82, HBA 6, HBD 3, PSA 85.27, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: GBMCQAFUZADKNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 1.31, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: WCVSREODEKXTQX-LBPRGKRZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.44, ALogP 1.7, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: LHJLSOPDCVPSEY-KRWDZBQOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 398.53, ALogP 2.73, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: OVUNUDNOAFVUHU-FQEVSTJZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.54, ALogP 2.92, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: LIFGCPLLTRFUKR-QFIPXVFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.58, ALogP 3.4, HBA 4, HBD 3, PSA 119.57, QED 0.4
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: QGLLVAQBUYPUKB-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 372.44, ALogP 0.67, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: XBHFMBJIYPVLCL-FQEVSTJZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.54, ALogP 2.63, HBA 5, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: VEDHVPORQGHNTB-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.48, ALogP 1.55, HBA 5, HBD 3, PSA 141.08, QED 0.47
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: FXZWPUZPHVPALL-LMOVPXPDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 413.54, ALogP 1.81, HBA 5, HBD 3, PSA 129.8, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: KRFQGGOFGORXRN-NTISSMGPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 441.55, ALogP 0.94, HBA 5, HBD 5, PSA 165.68, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(=O)O)cc1
InChIKey: NORWACVANZOJRL-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.51, ALogP 1.61, HBA 5, HBD 3, PSA 103.78, QED 0.53
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIKey: BXEHBGFSFKUIIG-INIZCTEOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.57, ALogP 2.43, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: SSLAORIGTKDWNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 341.43, ALogP 0.71, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: QRBLJJKWRJOQJZ-LBPRGKRZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.46, ALogP 1.1, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc1
InChIKey: KUTNLOCRWRUAPB-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.54, ALogP 2.13, HBA 4, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OXVGTYUWTSCSAX-FQEVSTJZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.56, ALogP 2.32, HBA 4, HBD 2, PSA 109.57, QED 0.57
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: LSZXXESWNFYYQR-QFIPXVFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.6, ALogP 2.81, HBA 4, HBD 3, PSA 125.36, QED 0.4
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: UJTOQBQDAYTWPS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA method
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 438.81, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.54
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CBALFSAMBBBIDC-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.8, ALogP 3.45, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): C[C@H]1Cn2c(nnc2-c2ccccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: BWTYBBRWSXSDAS-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 388.26, ALogP 3.69, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: SWWVFYHSSOWZMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2 (unknown origin) expressed in Escherichia coli in presence of Staurosporine by competitive binding assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.52, ALogP 5.07, HBA 6, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) after 4 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: VYBXBFJBJFGIHE-CLDGFBLDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 (unknown origin)
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.28, ALogP 1.76, HBA 7, HBD 4, PSA 119.15, QED 0.56
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S+](N)[O-])cc2)ncc1Br
InChIKey: CKQXWWXJHFTWJZ-BIJWWHILSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.3, ALogP 2.15, HBA 7, HBD 4, PSA 119.15, QED 0.55
Compound (SMILES): CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIKey: KAAFPSZABFPQAX-GILQPQBKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.36, ALogP 3.59, HBA 7, HBD 4, PSA 110.99, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: FLSYFGOXOUTERQ-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 371.46, ALogP 0.07, HBA 5, HBD 3, PSA 129.8, QED 0.54