lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c1Cl
InChIKey: JGWIEHZNLZLGKQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.82, ALogP 3.29, HBA 6, HBD 1, PSA 105.13, QED 0.72
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3cc(Cl)ccc3Cl)cc1)CCO2
InChIKey: RTKGWVMREVEQPO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.25, ALogP 4.07, HBA 5, HBD 1, PSA 81.34, QED 0.7
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)CCO2
InChIKey: BNHIULLIOZQPPH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.36, ALogP 2.77, HBA 5, HBD 1, PSA 81.34, QED 0.78
Compound (SMILES): Cc1ccccc1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: NXMOSEKDRUULST-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.39, ALogP 3.07, HBA 5, HBD 1, PSA 81.34, QED 0.77
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)cc1)CCO2
InChIKey: ZLCNDVRYDBVYLO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.34, ALogP 3.04, HBA 5, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)c(F)c1)CCO2
InChIKey: SSEQYIIHLZEZSG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.8, ALogP 3.56, HBA 5, HBD 1, PSA 81.34, QED 0.73
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: INQSPINWPQCYLS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.84, ALogP 3.73, HBA 5, HBD 1, PSA 81.34, QED 0.73
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)c(F)c1)CCO2
InChIKey: LCRUINFYUIHFMU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.33, ALogP 3.18, HBA 5, HBD 1, PSA 81.34, QED 0.73
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ncccc3Cl)cc1)CCO2
InChIKey: QTQJHHORTFZVRP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.8, ALogP 2.81, HBA 6, HBD 1, PSA 94.23, QED 0.75
Compound (SMILES): N#Cc1cccc(Cl)c1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: WMATUPRBHATHNK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 391.82, ALogP 3.29, HBA 6, HBD 1, PSA 105.13, QED 0.72
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3F)cc1)CCO2
InChIKey: ZWIZMLXNSSZFNG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 350.35, ALogP 2.9, HBA 5, HBD 1, PSA 81.34, QED 0.77
Compound (SMILES): COc1cc(CNc2ccc(-c3nn(C)cc3-c3ccncc3)cc2)nc2ccccc12
InChIKey: VOXQCNDLULGPJN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1ccc2nc(CNc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)ccc2c1
InChIKey: VTSKCGXZSHSBAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1ccc2ccc(CNc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc2c1
InChIKey: CHOIHSWDCPCKOL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1cccc2ccc(CNc3ccc(-c4nn(C)cc4-c4ccncc4)cc3)nc12
InChIKey: XWHXEEWWOZZYCU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.5, ALogP 5.32, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1cc2ccccc2nc1COc1ccc(-c2c(-c3ccncc3)cnn2C)cc1
InChIKey: LNSQBMKWXGWPJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(COc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12
InChIKey: XSKPTAUZCSEXAS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc12
InChIKey: VQGQILDFXGFXSR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2nc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)ccc2c1
InChIKey: PIPWLEHQKVJFAH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1ccc2ccc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc2c1
InChIKey: SADJLTRVTAMOGE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cccc2ccc(COc3ccc(-c4c(-c5ccncc5)cnn4C)cc3)nc12
InChIKey: JSORIBXUNUENLN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): COc1cc(CSc2ccc(-c3c(-c4ccncc4)cnn3C)cc2)nc2ccccc12
InChIKey: NXJIQTIWPWVEHE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substrate addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.56, ALogP 6, HBA 6, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccc(O)cc2)C(=O)O)c1O
InChIKey: AGEIFYRIXWJCET-HNNXBMFYSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Mus musculus
UniProt: O88533
Assay: Inhibition of ICR Swiss mouse liver dopa decarboxylase after 15 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 412.33, ALogP 1.2, HBA 7, HBD 6, PSA 169.44, QED 0.33
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(CN[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O
InChIKey: AWDORQGDSMVQAK-ZDUSSCGKSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Mus musculus
UniProt: O88533
Assay: Inhibition of ICR Swiss mouse liver dopa decarboxylase after 15 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.33, ALogP 0.9, HBA 8, HBD 7, PSA 189.67, QED 0.22
Compound (SMILES): C1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: VGEAOEFWEDLEIP-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 124.19, ALogP 0.88, HBA 2, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): C1CCN2CCCC2=NC1
InChIKey: VCDGIIXLUSKSCX-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 138.21, ALogP 1.27, HBA 2, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): C1CCN2CCCN=C2C1.O=C(O)/C=C/C(=O)O
InChIKey: PTDYANYEEZMXRD-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 138.21, ALogP 1.27, HBA 2, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[SeH]
InChIKey: TYHWKDVROCEJKI-HBPOCXIASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Reversible competitive inhibition of dichloromethotrexate-resistant Lactobacillus casei thymidylate synthase using 5-mercapto-2'-deoxyuridylate as substrate by Dixon plot method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.14
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1S
InChIKey: QMONXJFWUJBENE-HBPOCXIASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by radioisotope assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.25, ALogP -1.42, HBA 8, HBD 5, PSA 151.08, QED 0.33
Compound (SMILES): CC1CC2=NCCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: SRVAUZQMMOFLOA-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 138.21, ALogP 1.13, HBA 2, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): CC1CCC2=NCCCN21.O=C(O)/C=C/C(=O)O
InChIKey: LXFYTFALJGCGNC-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 138.21, ALogP 1.27, HBA 2, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): C(=C1\CCC2=NCCCN21)\c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: GITPIUGDNUPFOM-PPPDJTFRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 212.3, ALogP 2.93, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): C=C1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: YILDOKNLCRITCQ-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 136.2, ALogP 1.05, HBA 2, HBD 0, PSA 15.6, QED 0.45
Compound (SMILES): ClC1CCCN2CCN=C12.O.O=C(O)/C=C/C(=O)O
InChIKey: HGGYYISXFQUBIJ-JITBQSAISA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 158.63, ALogP 1.1, HBA 2, HBD 0, PSA 15.6, QED 0.48
Compound (SMILES): C1CC2=NCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: KDBGFKSDOWLEJW-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 110.16, ALogP 0.49, HBA 2, HBD 0, PSA 15.6, QED 0.44
Compound (SMILES): CC1CC2=NCCN2C1.O=C(O)/C=C/C(=O)O
InChIKey: GEGRJZWJQYTWEL-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 124.19, ALogP 0.74, HBA 2, HBD 0, PSA 15.6, QED 0.46
Compound (SMILES): CC1(C)CC2=NCCN2C1
InChIKey: WLFSXLMQHPTTDX-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 138.21, ALogP 1.13, HBA 2, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): CC1CCC2=NCCN21.O=C(O)/C=C/C(=O)O
InChIKey: MJGBIUJNEDSLCD-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 124.19, ALogP 0.88, HBA 2, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.c1cn2c(n1)CCC2
InChIKey: UBAYBAPPRBAPDH-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 108.14, ALogP 0.83, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): c1ccc2c(c1)CC1C2CC2=NCCN21
InChIKey: PJJWETOUTBJQJZ-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 198.27, ALogP 1.81, HBA 2, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): C1CCN2CCN=C2C1.O=C(O)/C=C/C(=O)O
InChIKey: FTLTYWCATOMMQM-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 124.19, ALogP 0.88, HBA 2, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): C1CN2CCOCC2=N1.O=C(O)/C=C/C(=O)O
InChIKey: VDOUQUXCRNDWKV-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 126.16, ALogP -0.27, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): C1CN2CCSCC2=N1.O=C(O)/C=C/C(=O)O
InChIKey: VFTJMHBWACHHCV-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 142.23, ALogP 0.45, HBA 3, HBD 0, PSA 15.6, QED 0.49
Compound (SMILES): CC1CN2CCN=C2CS1.O=C(O)/C=C/C(=O)O
InChIKey: RFBDQOGLKUEVDU-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 156.25, ALogP 0.84, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)O.[O-][S+]1CCN2CCN=C2C1
InChIKey: ACGUSGDQQFCTMW-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 158.23, ALogP -0.54, HBA 3, HBD 0, PSA 38.66, QED 0.44
Compound (SMILES): C1=CN2CCN=C2CS1.O=C(O)/C=C/C(=O)O
InChIKey: FBAHCSFYZLHWBE-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 140.21, ALogP 0.92, HBA 3, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CC1=CSCC2=NCCN12.O=C(O)/C=C/C(=O)O
InChIKey: CLQDGDVHWDZQFM-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 154.24, ALogP 1.31, HBA 3, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): C1=CN2CCN=C2SC1.O=C(O)C(=O)O
InChIKey: OQUITOCFRWSPPA-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 140.21, ALogP 0.92, HBA 3, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CN1CCSC1=N.I
InChIKey: YBQSXVIUCDNVNV-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 116.19, ALogP 0.6, HBA 2, HBD 1, PSA 27.09, QED 0.5
Compound (SMILES): C/N=C1\SCCN1C.I
InChIKey: PJCGYHJLJCERBP-YSMBQZINSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 130.22, ALogP 0.65, HBA 2, HBD 0, PSA 15.6, QED 0.48
Compound (SMILES): CCN1CCSC1=N.O=C(O)/C=C/C(=O)O
InChIKey: MRDHZUCNFDMPDY-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 130.22, ALogP 0.99, HBA 2, HBD 1, PSA 27.09, QED 0.57
Compound (SMILES): C/N=C1/NCCS1.Cl
InChIKey: DGUZVXMJQIKOLA-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 116.19, ALogP 0.31, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): Br.CCCN1CCSC1=N
InChIKey: AJFIIRVOIYFEAS-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 144.24, ALogP 1.38, HBA 2, HBD 1, PSA 27.09, QED 0.63
Compound (SMILES): Br.C=CCN1CCSC1=N
InChIKey: ISGVLVWEIKVRKD-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 142.23, ALogP 1.16, HBA 2, HBD 1, PSA 27.09, QED 0.59
Compound (SMILES): Br.C#CCN1CCSC1=N
InChIKey: CBBPOZGPVOKXNL-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 140.21, ALogP 0.6, HBA 2, HBD 1, PSA 27.09, QED 0.54
Compound (SMILES): N=C1SCCN1N.O=C(O)/C=C\C(=O)O
InChIKey: ZUFKETVFBXNQSA-ODZAUARKSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 117.18, ALogP -0.16, HBA 3, HBD 2, PSA 53.11, QED 0.43
Compound (SMILES): CNN1CCSC1=N.O=C(O)/C=C/C(=O)O
InChIKey: HPCFTRPCSRQVBO-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 131.2, ALogP 0.1, HBA 3, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CC1CN(C)C(=N)S1.O=C(O)/C=C/C(=O)O
InChIKey: MHFMJGRGDRUUML-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 130.22, ALogP 0.99, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): Cn1ccsc1=N.I
InChIKey: DJQQQCZPDHWBOX-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 114.17, ALogP 0.57, HBA 3, HBD 1, PSA 28.78, QED 0.51
Compound (SMILES): Cn1cc(C(F)(F)F)sc1=N.O=S(=O)(O)F
InChIKey: HLASNIWHACXOPF-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 88600 nM (pChEMBL 4.052999973297119)
Descriptors: MW 182.17, ALogP 1.58, HBA 3, HBD 1, PSA 28.78, QED 0.63
Compound (SMILES): C/N=c1\ccsn1C.Cl
InChIKey: GCFSBIRNJLRSTG-IPZCTEOASA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 128.2, ALogP 0.62, HBA 3, HBD 0, PSA 17.29, QED 0.49
Compound (SMILES): C/N=c1\cnsn1C.Cl
InChIKey: GYVQHSXAIGHWGS-FXRZFVDSSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 129.19, ALogP 0.01, HBA 4, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): CN1CCOC1=N.I
InChIKey: PTBXABZFKIIZGL-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 100.12, ALogP -0.12, HBA 2, HBD 1, PSA 36.32, QED 0.46
Compound (SMILES): C/N=C1\CCCN1.I
InChIKey: PPRURERHHWSMOO-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 98.15, ALogP 0.4, HBA 1, HBD 1, PSA 24.39, QED 0.47
Compound (SMILES): CN1CCCC1=N.I
InChIKey: CAOPTMWQSMZJAK-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 98.15, ALogP 0.69, HBA 1, HBD 1, PSA 27.09, QED 0.47
Compound (SMILES): CCN1CCCC1=N.O=C(O)C(=O)O
InChIKey: QFCWZFGAWHUGAC-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 112.18, ALogP 1.08, HBA 1, HBD 1, PSA 27.09, QED 0.54
Compound (SMILES): N=C1CCCN1C1CC1
InChIKey: HJBSGZZSRKGJGZ-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 124.19, ALogP 1.22, HBA 1, HBD 1, PSA 27.09, QED 0.56
Compound (SMILES): CC(C)CN1CCCC1=N.O=C(O)C(=O)O
InChIKey: WGXUWRNNWWRPNC-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 140.23, ALogP 1.72, HBA 1, HBD 1, PSA 27.09, QED 0.62
Compound (SMILES): CN1CCC/C1=N\CC(F)(F)F.O=C(O)C(=O)O
InChIKey: CIEQKEZBPCCXES-ICSBZGNSSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 92600 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 180.17, ALogP 1.67, HBA 1, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): C/N=C1\CCCN1C
InChIKey: VDVHZMCIARMGAK-VOTSOKGWSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 112.18, ALogP 0.74, HBA 1, HBD 0, PSA 15.6, QED 0.45
Compound (SMILES): CN1CCC/C1=N\C1CC1.O=C(O)C(=O)O
InChIKey: XIUYVMRARGWAME-HRNDJLQDSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 138.21, ALogP 1.27, HBA 1, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): CN1CCSCC1=N.Cl.O
InChIKey: QYEJMBQGZSJFMD-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 130.22, ALogP 0.64, HBA 2, HBD 1, PSA 27.09, QED 0.52
Compound (SMILES): Br.CN1CCCSC1=N
InChIKey: PKUYYNKYHUGPPN-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 130.22, ALogP 0.99, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): Br.CCN1CCCSC1=N
InChIKey: SAHCAQUDULQVCN-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 144.24, ALogP 1.38, HBA 2, HBD 1, PSA 27.09, QED 0.6
Compound (SMILES): Br.CN1C=CSCC1=N
InChIKey: ABBQHPRCUHOFOG-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 128.2, ALogP 1.11, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): C/N=C1\CSC=CN1C.O=C(O)/C=C/C(=O)O
InChIKey: WMTKBAAYENSPSD-XWHJEWPLSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 142.23, ALogP 1.16, HBA 2, HBD 0, PSA 15.6, QED 0.5
Compound (SMILES): CN1C=CCSC1=N.Cl.O
InChIKey: DYBZSIACSFUTGF-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 128.2, ALogP 1.11, HBA 2, HBD 1, PSA 27.09, QED 0.53
Compound (SMILES): Cl.Cn1ccccc1=N
InChIKey: RLYJJVFXIBLPAG-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 108.14, ALogP 0.5, HBA 2, HBD 1, PSA 28.78, QED 0.5
Compound (SMILES): Br.C=CCn1ccccc1=N
InChIKey: GAGMMTJCBXOJJE-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 134.18, ALogP 1.15, HBA 2, HBD 1, PSA 28.78, QED 0.59
Compound (SMILES): Br.N=c1ccccn1CC(F)(F)F
InChIKey: UPMNWMHVXPWAEM-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 176.14, ALogP 1.53, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): Br.Cn1cccc/c1=N\CC(F)(F)F
InChIKey: JYFLTWPQGNTBQV-RRAJOLSVSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 190.17, ALogP 1.49, HBA 2, HBD 0, PSA 17.29, QED 0.64
Compound (SMILES): Cn1cccc/c1=N\CCO.I
InChIKey: ARSNTBLMFJBITG-HRNDJLQDSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 152.2, ALogP -0.08, HBA 3, HBD 1, PSA 37.52, QED 0.63
Compound (SMILES): Br.Cn1cccc/c1=N\C1CC1.O
InChIKey: NEYLKHOPVMLKNK-TTWKNDKESA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 148.21, ALogP 1.09, HBA 2, HBD 0, PSA 17.29, QED 0.57
Compound (SMILES): Cc1ccn(C)c(=N)c1.I
InChIKey: FYZOLDNEGRSROJ-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 122.17, ALogP 0.81, HBA 2, HBD 1, PSA 28.78, QED 0.53
Compound (SMILES): Br.Cn1cc(F)ccc1=N
InChIKey: BNBZSTDIYRQJSP-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 126.13, ALogP 0.64, HBA 2, HBD 1, PSA 28.78, QED 0.53
Compound (SMILES): Cn1c(F)cccc1=N.O=S(=O)(O)F
InChIKey: DYAJQIZOSYQKHB-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 126.13, ALogP 0.64, HBA 2, HBD 1, PSA 28.78, QED 0.49
Compound (SMILES): C/N=c1\cccc(F)n1C.O=S(=O)(O)F
InChIKey: FDZPFWNIDSRQDW-BXTVWIJMSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 140.16, ALogP 0.69, HBA 2, HBD 0, PSA 17.29, QED 0.47
Compound (SMILES): Cn1c(N)cccc1=N.O=C(O)C(=O)O
InChIKey: LJBFSRREGFXHJY-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 123.16, ALogP 0.09, HBA 3, HBD 2, PSA 54.8, QED 0.5
Compound (SMILES): C/N=c1\cccc(NC)n1C.O=S(=O)(O)F
InChIKey: VCKZNIKGCPSMDQ-VRTOBVRTSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 151.21, ALogP 0.6, HBA 3, HBD 1, PSA 29.32, QED 0.63
Compound (SMILES): CCOc1cccc(=N)n1C.O=C(O)C(=O)O
InChIKey: KLVGJOQCMITPDV-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 152.2, ALogP 0.9, HBA 3, HBD 1, PSA 38.01, QED 0.67
Compound (SMILES): CN1CCC=CC1=N.O=C(O)/C=C/C(=O)O
InChIKey: IRHHGELGAAZXIU-WLHGVMLRSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 110.16, ALogP 0.86, HBA 1, HBD 1, PSA 27.09, QED 0.49
Compound (SMILES): C[n+]1ccccc1CC#N.[Br-]
InChIKey: DHMCYTPOIKMKAQ-UHFFFAOYSA-M
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 133.17, ALogP 0.58, HBA 1, HBD 0, PSA 27.67, QED 0.51
Compound (SMILES): Cl.Cn1ccc(=N)s1
InChIKey: WESJCWFBMGZQDJ-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 114.17, ALogP 0.57, HBA 3, HBD 1, PSA 28.78, QED 0.51
Compound (SMILES): Cc1cc(=N)sn1C.I
InChIKey: YGMNBKJZSPCVNB-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 128.2, ALogP 0.87, HBA 3, HBD 1, PSA 28.78, QED 0.54
Compound (SMILES): Cn1ccc(=N)cc1.I
InChIKey: AHVSCCKCLMPVIY-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 108.14, ALogP 0.5, HBA 2, HBD 1, PSA 28.78, QED 0.5
Compound (SMILES): Nc1nc(O)c2c(n1)OCC(c1ccccc1)=N2
InChIKey: VOJRKSUYDYWWAH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 242.24, ALogP 1.28, HBA 6, HBD 2, PSA 93.62, QED 0.79
Compound (SMILES): Nc1nc(O)c2c(n1)OCC(Cc1ccccc1)=N2
InChIKey: WWZFUMOZKLZVTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.26, ALogP 1.47, HBA 6, HBD 2, PSA 93.62, QED 0.85
Compound (SMILES): Nc1nc(O)c2c(n1)OCC(CCc1ccccc1)=N2
InChIKey: UOMIBNOPKRNNRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 270.29, ALogP 1.86, HBA 6, HBD 2, PSA 93.62, QED 0.89