lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GOWIOGNRWWZDKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.44, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ccc1CCC(=O)O
InChIKey: MXTQGUYGYRXCBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.48, ALogP 5.88, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ccc1CCC(=O)O
InChIKey: ABCSQINXDHMUDI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2cc(F)c(CCC(=O)O)c(F)c2)c1
InChIKey: XTGHVWCBHGYSBY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.43, ALogP 5.84, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: WDOULRHADXBLKD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.43, ALogP 4.86, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(OCCc3ccccc3)c2)cc1
InChIKey: UQZWYPAJOGBXLT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.45, ALogP 4.9, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccn3)c2)cc1
InChIKey: JQZUDSNBAXOOQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.39, ALogP 4.34, HBA 3, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3cccs3)c2)cc1
InChIKey: SHFHKOOKUXCPPE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.43, ALogP 5.01, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3nccs3)c2)cc1
InChIKey: JIOCCZBATKWFNI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.42, ALogP 4.41, HBA 4, HBD 1, PSA 59.42, QED 0.69
Compound (SMILES): COc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: FUJNGUAYJFJSQA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 362.43, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3F)c2)cc1
InChIKey: FLWKDWHQFBNVKT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.39, ALogP 5.09, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
InChIKey: IGUHNQJKNPCQFF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(C)c1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: WHUDRCRCHMQECG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.48, ALogP 6.07, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: ADLYBSSJKFIGDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1cccc(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c1C
InChIKey: ZJJOAFCRXWXDNP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c(C)c1
InChIKey: YGEKQWURSPHMGB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(OCCc2ccccc2)cc1
InChIKey: SOHXKJVUDQTYRL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 270.33, ALogP 3.33, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(OCCCc2ccccc2)cc1
InChIKey: HCNDQTAYUXPCJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 284.36, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): O=C(O)CCc1ccc(OCCCCc2ccccc2)cc1
InChIKey: RGYZWLCPZQKBSH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.38, ALogP 4.11, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3F)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XXZKZRABXDBUHR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.54, ALogP 6.79, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: QJZKWMMVBZFOJT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460, ALogP 7.3, HBA 4, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CCC1(c2ccc(CSc3cccc(C)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KIJBXXYTVMRQIL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 439.58, ALogP 6.96, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3cccc(F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: CSDRDVVNWWLQRC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.54, ALogP 6.79, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: ZSMFDZCSBYJXFI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460, ALogP 7.3, HBA 4, HBD 0, PSA 31.23, QED 0.29
Compound (SMILES): CCC1(c2ccc(CSc3cccc(C(F)(F)F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: MMUXISVKSRMARR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 493.55, ALogP 7.67, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3cccc(OC)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YBKHOUURNJUREK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.58, ALogP 6.66, HBA 5, HBD 0, PSA 40.46, QED 0.3
Compound (SMILES): CCC1(c2ccc(CSc3cccc(OC(F)(F)F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: AVQWGIPPDQARJE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 509.55, ALogP 7.55, HBA 5, HBD 0, PSA 40.46, QED 0.25
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UEKVYQRCICRDNH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.54, ALogP 6.79, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NWQVIYMBFIYAIY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.45, ALogP 7.41, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3ccc(I)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NZUZKZNXZRMWGP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.45, ALogP 7.25, HBA 4, HBD 0, PSA 31.23, QED 0.19
Compound (SMILES): CCC1(c2ccc(CSc3ccc([N+](=O)[O-])cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GJLKHJWAVKDJLU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 470.55, ALogP 6.56, HBA 6, HBD 0, PSA 74.37, QED 0.18
Compound (SMILES): CCC1(c2ccc(CSc3ccc(OC(F)(F)F)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: FIGADDYZCAYLJD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 509.55, ALogP 7.55, HBA 5, HBD 0, PSA 40.46, QED 0.25
Compound (SMILES): CCC1(c2ccc(CSc3ccc(OC)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SOMALXJISWAVGN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.58, ALogP 6.66, HBA 5, HBD 0, PSA 40.46, QED 0.3
Compound (SMILES): CCC1(c2ccc(CSc3ccc(C#C[Si](C)(C)C)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: ZNKFFHCMLPLNPK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.76
Compound (SMILES): C#Cc1ccc(SCc2ccc(C3(CC)Oc4ccccc4-n4cccc4C3=O)cc2)cc1
InChIKey: MJWGUVJZHMSZLC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.58, ALogP 6.63, HBA 4, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): CCC1(c2ccc(CSc3c(C)cccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: FHDMTHOQYLZPLW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.03, ALogP 7.61, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCC1(c2ccc(CSc3c(Cl)cccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IQVNZSWHYXIDAB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCN3CCNCC3)nc(C)c2CN)cc1
InChIKey: BXLOULNMWMTLHP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.5, ALogP 1.16, HBA 6, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Cc1nc(CN)cc(-c2ccccc2F)c1C(N)=O
InChIKey: IHGBQUVYSQVELH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.28, ALogP 1.75, HBA 3, HBD 2, PSA 82, QED 0.88
Compound (SMILES): Cc1nc(CN)cc(-c2ccc(Cl)cc2)c1C(N)=O
InChIKey: BSUFVZYHAIISTI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.74, ALogP 2.27, HBA 3, HBD 2, PSA 82, QED 0.9
Compound (SMILES): Cc1nc(CN)cc(-c2ccc(Cl)cc2Cl)c1C(N)=O
InChIKey: CQZPUEQAWQFHMQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.18, ALogP 2.92, HBA 3, HBD 2, PSA 82, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(CN)nc(C)c2C(N)=O)cc1
InChIKey: GOXATFWFGQBZER-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.32, ALogP 1.62, HBA 4, HBD 2, PSA 91.23, QED 0.88
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)cc(C(=O)N2CCCC2)c1CN
InChIKey: UZGUEYCJKKULIK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.38, ALogP 2.89, HBA 3, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)N2CCCC2)c1CN
InChIKey: UMFYZANVEIVXDP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.83, ALogP 3.41, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)N2CCOCC2)c1CN
InChIKey: JPUPGUAOZOOVEF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.83, ALogP 2.64, HBA 4, HBD 1, PSA 68.45, QED 0.93
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc(C)c2CN)CC1
InChIKey: JNYIFTOWPADYAN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.92, ALogP 3.58, HBA 5, HBD 1, PSA 85.52, QED 0.75
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2Cl)cc(C(=O)NC2CC2)c1CN
InChIKey: GTUPLZWIVIWESK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.25, ALogP 3.71, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2Cl)cc(C(=O)N2CCCC2)c1CN
InChIKey: LBCLHQGGDBRKIF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.28, ALogP 4.06, HBA 3, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2Cl)cc(C(=O)N2CCOCC2)c1CN
InChIKey: RDTQBSCOXACKEL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.28, ALogP 3.29, HBA 4, HBD 1, PSA 68.45, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CC3)c(CN)c(C)n2)cc1
InChIKey: HAVYLWDMXRGGTG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.39, ALogP 2.42, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCC3)c(CN)c(C)n2)cc1
InChIKey: WTSNZDJHPJNNSZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)c(CN)c(C)n2)cc1
InChIKey: QMYKHLJXJXVACI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 2, HBA 5, HBD 1, PSA 77.68, QED 0.92
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RPJPZDVUUKWPGT-FOIHOXPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1202.63
Compound (SMILES): Fc1ccc(Nc2ncnc3ccccc23)cc1Cl
InChIKey: ODUHDKRYKFSJAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 273.7, ALogP 4.17, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: ZFLBHPZBJRWSJR-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase by spectrophotometer
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 318.19, ALogP 1.02, HBA 9, HBD 5, PSA 161.57, QED 0.18
Compound (SMILES): O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)c(O)c1c4c23
InChIKey: JKULOEQBHREGAP-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase by spectrophotometer
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 334.19, ALogP 0.72, HBA 10, HBD 6, PSA 181.8, QED 0.15
Compound (SMILES): NCCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PSOJKCKFYUVKFE-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.85, ALogP 4.68, HBA 3, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): NCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: SHXYOOWNQCXHIT-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.4, ALogP 5.05, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): NCCCCN1c2ccccc2Sc2ccccc21
InChIKey: GIIRHITWHGRFQI-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 270.4, ALogP 4.03, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): NCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: YCSUPUAUBAFLBJ-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.37, ALogP 4.66, HBA 3, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1
InChIKey: NIPBFFNWSFCRBD-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.4, ALogP 5.05, HBA 5, HBD 2, PSA 88.29, QED 0.38
Compound (SMILES): Oc1c(C(Nc2cccc3cccnc23)c2ccccc2)ccc2cccnc12
InChIKey: RBSPENDGIMQZGB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full-length Clostridium botulinum BoNT/A light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.45, ALogP 5.69, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WHPVVFZPXKODBB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full-length Clostridium botulinum BoNT/A light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIKey: DENCCOZMOOLBIS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full-length Clostridium botulinum BoNT/A light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccccc2F)ccc2cccnc12
InChIKey: QDHOCKRHQZIHFB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full-length Clostridium botulinum BoNT/A light chain after 5 mins by HPLC-based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): CCC1(c2ccc(CSc3cccc(Cl)c3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: RHVMXYZAVQXJNJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): CCC1(c2ccc(CSc3cc(Cl)ccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GDLDEMAUJKZMNP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Cl)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: QIQMNXKZCKEPMX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Cl)c(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KDIGLRGOAKHYFF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3F)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XFBXQZIUYSFMAV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 6.93, HBA 4, HBD 0, PSA 31.23, QED 0.3
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: WORXHPZHYHJBAR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)c(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: QNVHNISOXAYNGS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCC1(c2ccc(CSc3cc(OC)ccc3OC)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: RTCONKJUELQHDM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 485.61, ALogP 6.67, HBA 6, HBD 0, PSA 49.69, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3ccc(I)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: PGVIXUUJUHJMPR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 585.89, ALogP 7.91, HBA 4, HBD 0, PSA 31.23, QED 0.18
Compound (SMILES): CCC1(c2ccc(CSc3c(F)c(F)cc(F)c3F)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: HINQASDWCPVSPQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.51, ALogP 7.21, HBA 4, HBD 0, PSA 31.23, QED 0.17
Compound (SMILES): CCC1(c2ccc(CSc3ccccn3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: ATWMZVGCWYNJFV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.54, ALogP 6.05, HBA 5, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): CCC1(c2ccc(CSc3ncc[nH]3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KUIUNASGCSEZQN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.52, ALogP 5.37, HBA 5, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): CCC1(c2ccc(CSc3cnccn3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VAOKGCACZOTKOH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.53, ALogP 5.44, HBA 6, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): CCC1(c2ccc(CSc3ncccn3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: DEABWPDDGVSDSZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.53, ALogP 5.44, HBA 6, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): CCC1(c2ccc(COc3ccc(I)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: OHGSSFQUIUFZLI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.83, ALogP 7.19, HBA 4, HBD 0, PSA 40.46, QED 0.24
Compound (SMILES): CCC1(c2ccc(COc3cccc(CCO)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SYNDHBWSTWUXJA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 5.47, HBA 5, HBD 1, PSA 60.69, QED 0.4
Compound (SMILES): O=C1c2cccn2-c2ccccc2OC1c1ccc(CSc2ccccc2)cc1
InChIKey: OICBJAQENNZRMO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.5, ALogP 6.09, HBA 4, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): O=C1c2cccn2-c2ccccc2OC1c1ccc(CSc2ccccc2Cl)cc1
InChIKey: CFRSAGHGLRIOIS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 431.94, ALogP 6.74, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): O=C1c2cccn2-c2ccccc2OC1c1ccc(CSc2cccc(C(F)(F)F)c2)cc1
InChIKey: WSVWTAJYMWLOGG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.5, ALogP 7.1, HBA 4, HBD 0, PSA 31.23, QED 0.3
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3Cl)cc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: LCBUKOBVNJCKEB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.07, ALogP 8.02, HBA 4, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3ccc(I)cc3)cc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: IUANMZAYJBTVFC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 567.52, ALogP 7.97, HBA 4, HBD 0, PSA 22, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIKey: LCRRHVAUJKMFPH-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.09, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GAAPUAMCTXWBPL-INIZCTEOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)COP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JHFFCCANVDNEQZ-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)OCP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JOVJGNOXSXDEGH-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: AUGPKDDBLFCBDX-BCJZVPSXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 659.48, ALogP 0.37, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)CCP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
InChIKey: YBPODBKWVXLEEK-BAMHEFAISA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 687.54, ALogP 0.93, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)O)C(=O)OC2
InChIKey: DIAZQFIXGKECGF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.25, ALogP 1.3, HBA 7, HBD 4, PSA 159.82, QED 0.36
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2
InChIKey: BBPLNQAANIXLAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 630.48, ALogP 3.26, HBA 12, HBD 4, PSA 204.58, QED 0.19
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: RDGZCUQTFOUMIU-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 643.66, ALogP -2.24, HBA 16, HBD 6, PSA 267.41, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CC(=O)NC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: AJZMEEPBVODWCG-IWMLSVQMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 608.5, ALogP -0.72, HBA 15, HBD 6, PSA 250.7, QED 0.12
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: QXTCYJUSNXVKHY-VSKCBFOOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 665.69, ALogP -4.76, HBA 18, HBD 8, PSA 317.32, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CC(=O)NC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: WTQZWERZKKIOQC-MBPZZDOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 630.53, ALogP -3.24, HBA 17, HBD 8, PSA 300.61, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCSC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: ZXNCBGGEQHAKGR-BCJZVPSXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 611.57, ALogP 0.9, HBA 15, HBD 5, PSA 221.6, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCSc1nc3c(N)ncnc3n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: GLOKAJGIGNBHII-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 627.57, ALogP 0.25, HBA 16, HBD 6, PSA 241.83, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCn1cc(OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)nn1)C(=O)OC2
InChIKey: HKFKMRKJQZUMMG-OZXAFPNGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 623.63, ALogP 0.13, HBA 17, HBD 5, PSA 227.04, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCc1cn(C[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)nn1)C(=O)OC2
InChIKey: SNFQZPUVORYYMX-ZHDVMFHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 by Spectrophotometer
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 607.63, ALogP 0.29, HBA 16, HBD 5, PSA 217.81, QED 0.12
Compound (SMILES): CCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
InChIKey: BNWULERJTCCWJS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of c-Myc tagged human recombinant ACC2 expressed in baculovirus infected Sf9 cell system assessed as malonyl-CoA synthesis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 567.68, ALogP 4.69, HBA 5, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIKey: XMRCFPLZZLTWKE-FYJGNVAPSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 371.46, ALogP 2.93, HBA 4, HBD 2, PSA 87.63, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc(C(C)(C)C)c1
InChIKey: VJGMLKIKOQLELQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.13, ALogP 8.54, HBA 5, HBD 2, PSA 75.11, QED 0.15
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: PUUGTPGZPXFRAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.01, ALogP 7.61, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(-c3ccccc3)c2)n1)c1cccc2ccccc12
InChIKey: JWVXNOJSXUOSAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.01, ALogP 7.61, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2ccc(Nc3cc(Cl)nc(SC(C(=O)O)c4cccc5ccccc45)n3)cc2)cc1
InChIKey: ROSPVHMBKTUANF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 523.02, ALogP 7.48, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(C3CCCCC3)cc2)n1)c1cccc2ccccc12
InChIKey: CDQQRNAFXCNQJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.06, ALogP 7.99, HBA 5, HBD 2, PSA 75.11, QED 0.15
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: XCZCQCJVOKNAGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.01, ALogP 7.74, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1)c1ccccc1
InChIKey: AJJXVXYQWTUPTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 541.03, ALogP 7.2, HBA 6, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: QFMUDXVVQZURLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.03, ALogP 7.48, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: STGVYDJSBFWSES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.03, ALogP 7.54, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)Cc2ccccc2-3)n1)c1cccc2ccccc12
InChIKey: IJYPMVFBKQEZRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.02, ALogP 7.52, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: NDMODESSMWGHBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.22, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JTOBXLVKTKGLSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.19, ALogP 4.15, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: LJALDWYVBOLBGW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84