lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as inhibition of carbamylcholine-induced 86Rb+ ion efflux preincubated for 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1 cells assessed as stimulation of 86Rb+ ion efflux after 5 mins by liquid scintillation counting analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1
InChIKey: FSVLONGGRYPEKX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.46, ALogP 3.99, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 8472 nM (pChEMBL 5.070000171661377)
Descriptors: MW 287.36, ALogP 2.28, HBA 5, HBD 2, PSA 83.39, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCc3ccncc3)c2)c1
InChIKey: GSHNOGYRFZEDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 27123 nM (pChEMBL 4.570000171661377)
Descriptors: MW 321.38, ALogP 3.53, HBA 5, HBD 1, PSA 70.26, QED 0.75
Compound (SMILES): Cc1cc(N)nc(COc2ccccc2-c2ccccc2OCc2ccncc2)c1
InChIKey: NSCOOFPHGGFUPZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 3847 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.48, ALogP 5.19, HBA 5, HBD 1, PSA 70.26, QED 0.46
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 17124 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.43, ALogP 2.93, HBA 5, HBD 2, PSA 69.4, QED 0.85
Compound (SMILES): Cc1cc(N)nc(COc2ccccc2-c2ccccc2OCC2CCNCC2)c1
InChIKey: QEIUTDRDWHQLTJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 4235 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.53, ALogP 4.6, HBA 5, HBD 2, PSA 69.4, QED 0.6
Compound (SMILES): Cc1cc(N)nc(COc2cccc(NCCc3cccc(F)c3)c2)c1
InChIKey: ZTLRWJUMKREZDZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.43, ALogP 4.34, HBA 4, HBD 2, PSA 60.17, QED 0.66
Compound (SMILES): Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 5886 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.45, ALogP 4.02, HBA 4, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COCc2cccc(CNCCc3cccc(F)c3)n2)c1
InChIKey: POLQSSNOIIBSPT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 8427 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.47, ALogP 3.56, HBA 5, HBD 2, PSA 73.06, QED 0.56
Compound (SMILES): Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
InChIKey: IGLNPZZNPBQOMM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 366.44, ALogP 3.42, HBA 5, HBD 2, PSA 73.06, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: GNOITBWORAUPOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 468.15, ALogP 3.79, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1
InChIKey: BQSVPHSKZQDOGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIKey: VQYXZRNYNPACLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(F)c1
InChIKey: LOAOSOPCDWHXJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.08, ALogP 3.89, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Cl)c1
InChIKey: OOXGTQNRDBHNEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 474.54, ALogP 4.4, HBA 4, HBD 1, PSA 97.54, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(Br)c1
InChIKey: CZIZMPDUHHDWQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.99, ALogP 4.51, HBA 4, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): c1ccc(OCCCn2cncn2)cc1
InChIKey: NJSXLCVQTJCYMB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.25, ALogP 1.75, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): c1ccc(OCCCCn2ccnc2)cc1
InChIKey: ODRFKWKSNLBXIO-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 216.28, ALogP 2.74, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): c1ccc(OCCCCn2cncn2)cc1
InChIKey: DZJSILQZSRTMTD-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 217.27, ALogP 2.14, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCn2ccnc2)cc1
InChIKey: GYVYWAUONFWZDV-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 2.26, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCn2ccnc2)cc1
InChIKey: NXQXHDJWSKGKRW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 261.28, ALogP 2.65, HBA 5, HBD 0, PSA 70.19, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCn2cncn2)cc1
InChIKey: ODQWRJUFLZLQBW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 2.05, HBA 6, HBD 0, PSA 83.08, QED 0.43
Compound (SMILES): Brc1cccc(OCCCn2ccnc2)c1
InChIKey: PENBTUQIKAZPEZ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.15, ALogP 3.11, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): Brc1cccc(OCCCn2cncn2)c1
InChIKey: CRVBTEVUJYOWCG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.14, ALogP 2.51, HBA 4, HBD 0, PSA 39.94, QED 0.79
Compound (SMILES): Ic1ccc(OCCCn2ccnc2)cc1
InChIKey: SGFWNZQTFUHIRU-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO2 in Sprague-Dawley rat brain microsomal fraction assessed as reduction in bilirubin formation incubated for 60 mins by double beam spectrophotometry
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 328.15, ALogP 2.96, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): Ic1ccc(OCCCn2cncn2)cc1
InChIKey: SCCIDSYLKBREGC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.14, ALogP 2.35, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): Ic1ccc(OCCCCn2ccnc2)cc1
InChIKey: OLXWUOZHYJJJSP-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.18, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Ic1ccc(OCCCCn2cncn2)cc1
InChIKey: FUNIZJWEXJCTON-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 343.17, ALogP 2.74, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CCCCCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1
InChIKey: VMUGFJHHAQTKCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 363.48, ALogP 4.61, HBA 6, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): CCCCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1
InChIKey: CLYGEOIHYUCALV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 349.46, ALogP 4.22, HBA 6, HBD 2, PSA 84.34, QED 0.66
Compound (SMILES): CCCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1
InChIKey: IITOGCQJPPIAMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 335.43, ALogP 3.83, HBA 6, HBD 2, PSA 84.34, QED 0.72
Compound (SMILES): CCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1
InChIKey: KWTNWXUICRTCLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 321.4, ALogP 3.44, HBA 6, HBD 2, PSA 84.34, QED 0.76
Compound (SMILES): CCCCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: OSDVZVIOEZHZRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 489.38, ALogP 5.21, HBA 6, HBD 2, PSA 84.34, QED 0.35
Compound (SMILES): CCCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: AOYSLMGJSODPFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 475.35, ALogP 4.82, HBA 6, HBD 2, PSA 84.34, QED 0.4
Compound (SMILES): CCCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: DYNLINSCGMXBCC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.33, ALogP 4.43, HBA 6, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): CCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1
InChIKey: VTEBRQCNVDRVGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in HEK293T cells assessed as inhibition of capsaicin-induced calcium flux after 30 mins by Fluo-4AM based fluorescence assay
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 447.3, ALogP 4.04, HBA 6, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O
InChIKey: NGEPAYGCHCBIAR-DJLDLDEBSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 348.33, ALogP -2.01, HBA 8, HBD 3, PSA 155.76, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](S(=O)(=O)CC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: DIGITTHDCHERBD-HRDYMLBCSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 348.33, ALogP -2.01, HBA 8, HBD 3, PSA 155.76, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](S(=O)(=O)CC(=O)O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O
InChIKey: AGVPDIRQHPPLFU-KXUCPTDWSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.44, ALogP -2.5, HBA 10, HBD 3, PSA 206.97, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](SCC(=O)O)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O
InChIKey: SWDISIJKHWWPKD-KXUCPTDWSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 390.44, ALogP 0.14, HBA 8, HBD 3, PSA 138.69, QED 0.57
Compound (SMILES): Cc1cn([C@H]2C[C@@H](S(=O)(=O)CC(=O)O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O
InChIKey: AGVPDIRQHPPLFU-OPRDCNLKSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 454.44, ALogP -2.5, HBA 10, HBD 3, PSA 206.97, QED 0.37
Compound (SMILES): CCn1cc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)cn1
InChIKey: IHOZCQOCOSYTJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.37, ALogP 2.24, HBA 8, HBD 2, PSA 93.16, QED 0.58
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cnn(CC(C)C)c4)n3n2)ccn1
InChIKey: FBTAYMNEFQLEDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 347.43, ALogP 3.7, HBA 7, HBD 1, PSA 72.93, QED 0.6
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cc1
InChIKey: YZUKESPJWCKIQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 360.37, ALogP 3.85, HBA 6, HBD 2, PSA 88.75, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: HVEMOANMBXRPOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 435.51, ALogP 3.25, HBA 7, HBD 1, PSA 96.67, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cc1
InChIKey: JWGTVLHHDDDEOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 477.55, ALogP 3.02, HBA 8, HBD 1, PSA 105.9, QED 0.47
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4cnn([C@H](C)CO)c4)nc23)cc1
InChIKey: SOAZJXRYDAOFEW-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.41, ALogP 2.9, HBA 8, HBD 2, PSA 89.5, QED 0.55
Compound (SMILES): COc1ccc(-c2cccn3nc(Nc4cnn(C5CCOCC5)c4)nc23)cc1
InChIKey: MNHPVHGSTQRKND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.45, ALogP 3.7, HBA 8, HBD 1, PSA 78.5, QED 0.56
Compound (SMILES): CC(C)Cn1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cn1
InChIKey: GZVKFWNSJXUBGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.42, ALogP 3.69, HBA 7, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): CC(C)c1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)ccn1
InChIKey: YQFDZCQBFKFMCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.42, ALogP 4.36, HBA 6, HBD 2, PSA 92.41, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCC5)c4)cccn3n2)cc1
InChIKey: ORKMOELSWADEED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.43, ALogP 4.15, HBA 7, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): O=C(O)c1ccc(Nc2nc3c(-c4cnn(C5CCCCC5)c4)cccn3n2)cc1
InChIKey: ILLVVCCWYJBGMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.46, ALogP 4.54, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): CC(C)n1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cn1
InChIKey: AYPDRLYCPNYUMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.39, ALogP 3.62, HBA 7, HBD 2, PSA 97.34, QED 0.56
Compound (SMILES): CC(C)c1cccc(-c2cccc3nc(NC(=O)c4ccc(F)cc4)nn23)c1
InChIKey: QDUNALIVEOSYBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.42, ALogP 4.91, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)cc1
InChIKey: DPVQBIWIVWTDRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5cccc(S(C)(=O)=O)c5)n4n3)cc2)CC1
InChIKey: XEFMGFQXNLZBQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): COc1cccc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)c1
InChIKey: WBJPWZBTANRGTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.51, ALogP 3.9, HBA 7, HBD 1, PSA 57.93, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1
InChIKey: HMUQEJJWSZHJAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)ccn1
InChIKey: MGIIOCCBGLHASR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): CC(C)c1cccc(-c2cccc3nc(Nc4ccnc(CO)c4)nn23)c1
InChIKey: LFBSGSKFVJYZDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 359.43, ALogP 4.15, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): Cc1ccnc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1
InChIKey: SLWFFRYPUBAAEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1cccc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)n1
InChIKey: OJYOUSJUWYNMQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 343.43, ALogP 4.97, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1cccc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1
InChIKey: GQCZJJYSVZVQLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.45, ALogP 5.57, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cc1
InChIKey: GCLMTOAQWBBGCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 331.38, ALogP 3.85, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4ccc(C(=O)O)cc4)nn23)cc1
InChIKey: WXPWSRBWEWEAMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.37, ALogP 3.85, HBA 6, HBD 2, PSA 88.75, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccn1
InChIKey: XZWSKIZJBIWMFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human SET2 cells assessed as reduction of phosphorylated STAT5 level
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.45, ALogP 3.25, HBA 7, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): CCn1cc(-c2cccc3nc(Nc4ccnc(C)c4)nn23)cn1
InChIKey: MDJXWFPNBCHSMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 319.37, ALogP 3.06, HBA 7, HBD 1, PSA 72.93, QED 0.63
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(Cl)c3)n2n1)C1CC1
InChIKey: PHBDHHUATHARRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.76, ALogP 3.4, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(Cl)cc3)n2n1)C1CC1
InChIKey: IHJHUNABMLXRJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 312.76, ALogP 3.4, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(C(F)(F)F)c3)n2n1)C1CC1
InChIKey: LVCFGMLUOSJAOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.31, ALogP 3.76, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): CC(C)c1cccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c1
InChIKey: WJJWMRLXRXTNHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.4, ALogP 3.87, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): COc1cccc(-c2cccc3nc(NC(=O)C4CC4)nn23)c1
InChIKey: VMXSAFKPPAOYJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): COC(=O)Nc1nc2cccc(-c3cccc(C(C)C)c3)n2n1
InChIKey: RNWDIZUHBRVTKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 310.36, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): CCC(=O)Nc1nc2cccc(-c3cccc(C(C)C)c3)n2n1
InChIKey: UWMHLPUYSARZSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.39, ALogP 3.87, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(Br)cc2)C1
InChIKey: QWRKYIXRYLASQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP55940 from CB2 receptor in rat spleen homogenate after 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.34, ALogP 4.4, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2c(C)cccc2C)C1
InChIKey: WMXSXVZGYVICMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP55940 from CB2 receptor in rat spleen homogenate after 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.5, ALogP 4.26, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2ccc(C)cc2C)C1
InChIKey: WGBPGWIIGPMVJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP55940 from CB2 receptor in rat spleen homogenate after 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.5, ALogP 4.26, HBA 4, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQWNUPFPUXHKAQ-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 465.93, ALogP 2.71, HBA 7, HBD 4, PSA 103.04, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cccnc2)s1
InChIKey: CONNDCLCLLMVFT-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.52, ALogP 2.22, HBA 7, HBD 4, PSA 103.04, QED 0.5
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cncnc2)s1
InChIKey: OZBCIKYRFVTDMK-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 428.51, ALogP 1.62, HBA 8, HBD 4, PSA 115.93, QED 0.49