lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)O[C@@H](c3ccccc3)C1=N2
InChIKey: RXCCEMFBMMNOAA-UTKZUKDTSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 456.27, ALogP 4.52, HBA 5, HBD 1, PSA 68.12, QED 0.72
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: QMKBSZUODNVGBF-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: JAOVUSAPWITPQH-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 406.25, ALogP 4.71, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CC[C@@H]1CC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: XAUORIVWBCJWGF-JDNHERCYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 406.25, ALogP 4.22, HBA 4, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NS(C)(=O)=O
InChIKey: IIGBHFJNVWQBMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.9, ALogP 2.99, HBA 4, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JIGLKOIJUPOBLS-SYJCBOMESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JIGLKOIJUPOBLS-NKVOBILMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-UZYORVLWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-ISBPOBPSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZZZHHTWJWSPUNA-LTKISJOXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 853.99, ALogP -1.09, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: DKHPVUADMFUYGQ-XLIVJYPCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 868.01, ALogP -0.7, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZFJZCYUIZDSFDI-RKGCBODKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human MC1 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 897.1, ALogP 1.16, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1
InChIKey: VXXLDNDRHRHGOU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.39, ALogP 3.19, HBA 4, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCO)n2)s1
InChIKey: HLEQFFPIXAPVEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 403.9, ALogP 3.9, HBA 7, HBD 4, PSA 99.17, QED 0.48
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIKey: CNYPBGCIPQWFIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.88, ALogP 4.23, HBA 7, HBD 1, PSA 68.74, QED 0.69
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCO4)ncnc2c1
InChIKey: MKPLAMMDMLMBRI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.46, ALogP 3.58, HBA 8, HBD 1, PSA 77.97, QED 0.69
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1
InChIKey: KSOSADFISSODEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 542.08, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.37
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)c(OC4CCOCC4)c23)c1
InChIKey: KBCWPJVPGXBFTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 542.08, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.37
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: GJIJECXLJGLDOJ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): COC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: AROMYTJMBCYGNX-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.22, ALogP 2.79, HBA 6, HBD 1, PSA 77.35, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: JAOVUSAPWITPQH-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.25, ALogP 4.71, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CC[C@H]1CC(O)=C2C1=NC1COCC(=O)C1[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZUDLMLQKCUFUOJ-VGVQIDQISA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.27, ALogP 3.95, HBA 4, HBD 1, PSA 58.89, QED 0.81
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): Cc1nc(N)c(-c2ccccc2)c(C#Cc2ccc(N(C)C)cc2)n1
InChIKey: VCOLEQQWAHFJIH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 3.5, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCN3CCOCC3)n2)s1
InChIKey: VRDHUYBHXDZLDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.03, ALogP 4.63, HBA 8, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1
InChIKey: XKHSUSZUHQRZFF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.49, ALogP 3.63, HBA 8, HBD 1, PSA 77.97, QED 0.67
Compound (SMILES): CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: BCHOPQZXYFIQMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.96, ALogP 4.25, HBA 9, HBD 1, PSA 87.2, QED 0.5
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RTGYQVIYIWQPHQ-NWDGAFQWSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.2, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1061.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: MSTLTQOHLQRCSA-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ACCUVLIOZZTEQV-IFLLZMBLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1031.27
Compound (SMILES): CN[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ACEWBODGJVLUTA-NVHWWMOMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1075.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N1)C(=O)O
InChIKey: QJEYQSYCZILCOL-RVRROHMFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1106.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N1)C(=O)O
InChIKey: UFGWPJRXZGMHPR-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1089.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N1)C(=O)O
InChIKey: MWIYTUFCPUEVBP-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1060.27
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: YNSXIRPJVJKRSO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.4, ALogP 2.92, HBA 6, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCn3ccnc3)n2)s1
InChIKey: SJHDMDLDMVESHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 467.99, ALogP 5.19, HBA 8, HBD 3, PSA 96.76, QED 0.29
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OCCCN4CCOCC4)c23)c1
InChIKey: NGTKKGNCMAPUNI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.95, ALogP 4.15, HBA 8, HBD 1, PSA 77.97, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: RDRQLLSZGBPUMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): CC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: ODKPHHJCMRKOPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.55, ALogP 3.57, HBA 9, HBD 1, PSA 98.28, QED 0.49
Compound (SMILES): CC1(C)OC(O)=C2C1=NC1=C(C(=O)COC1)C2c1ccc(F)c(Br)c1
InChIKey: KEPPOWJVOYYEID-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: SFRJZUUWOHSDKB-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RTGYQVIYIWQPHQ-VXGBXAGGSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.2, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): CC1(C)OCC2=NC3=C(C(=O)COC3)C(c3ccc(F)c(Br)c3)C2=C1O
InChIKey: PKIUUEMDGGFUKF-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC12CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C1)C3N2
InChIKey: GRHPZPXUMGBOHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 5684 nM (pChEMBL 5.25)
Descriptors: MW 299.81, ALogP 3.25, HBA 3, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): CC12CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C1)C3N2S(C)(=O)=O
InChIKey: GIBJSDQKBFLJLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.9, ALogP 2.92, HBA 4, HBD 1, PSA 76.29, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: BKBNRUZZGBUWOM-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1023.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UATCHPJWMZDZFH-YBHFSACSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 1067.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: JMAXRRDNPFFYHP-FLECMKQLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1095.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N1)C(=O)O
InChIKey: VDOWGJYZGRSXBS-XKJIMMFVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1193.2
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(CCN4CCCC4)CC3)ccc2c1
InChIKey: YTPPVLMNPFESTM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 584.19, ALogP 7.01, HBA 7, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1
InChIKey: RQJWJHHGWVZDIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 581.12, ALogP 7.83, HBA 6, HBD 0, PSA 51.02, QED 0.21
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCC(c4ccc(C(F)(F)F)cc4)CC3)ccc2c1
InChIKey: GLHXGJYSHGLSID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 631.12, ALogP 8.71, HBA 6, HBD 0, PSA 51.02, QED 0.19
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCN(CCN4CCOCC4)CC3)ccc2c1
InChIKey: ASNHGCOBIVDYRD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 601.18, ALogP 4.77, HBA 9, HBD 0, PSA 66.73, QED 0.27
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccccn2)s1
InChIKey: UJPPCXPWPUWCNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 324.41, ALogP 4.15, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1
InChIKey: UDMCXVWGJLMNDD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.92, ALogP 4.52, HBA 7, HBD 1, PSA 68.74, QED 0.62
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIKey: LNJYPLCGMKINCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.55, ALogP 4.13, HBA 9, HBD 1, PSA 87.2, QED 0.51
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCCO2
InChIKey: IISZZGZXIRZBNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.02, ALogP 4.83, HBA 9, HBD 1, PSA 87.2, QED 0.44
Compound (SMILES): CC[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC(C)[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: SGEYYGCVCUZKNF-KDOFPFPSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 3.8, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)OCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VINBRMNMPKMHAE-QWHCGFSZSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.22, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)C(C)(C)OCC1=N2
InChIKey: OIOMWMIUBBEQOE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.3, ALogP 4.38, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(CN3CCN(CCCN4CCOCC4)CC3)ccc2c1
InChIKey: CXZNETVGABHSHU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCHR1 expressed in CHO cells by Gal4/Elk1-Luc reporter assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 615.2, ALogP 5.16, HBA 9, HBD 0, PSA 66.73, QED 0.24
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCOCC2)n1
InChIKey: JXKNOTHMBHBSTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.95, ALogP 4.04, HBA 8, HBD 2, PSA 92.27, QED 0.61
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cccc(Oc4ccncc4)c13)OCO2
InChIKey: PHAAIKAANHPKFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.8, ALogP 4.94, HBA 7, HBD 1, PSA 78.39, QED 0.53
Compound (SMILES): CC(C)[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: SGEYYGCVCUZKNF-RDTXWAMCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 3.8, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)OCC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VINBRMNMPKMHAE-CHWSQXEVSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.22, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(O)C3(CCCC3)OCC1=N2
InChIKey: XZWCZDHTOLUFGC-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 448.29, ALogP 4.13, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: MZNGBOXGRZTNNC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.8, ALogP 3.49, HBA 5, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): Cc1nc(NCCCN2CCOCC2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: CRHCQKSSAJEGRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 502.04, ALogP 4.33, HBA 9, HBD 3, PSA 104.3, QED 0.37
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: VVKSFHCTJLSWTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.9, ALogP 4.24, HBA 8, HBD 1, PSA 77.97, QED 0.63
Compound (SMILES): COc1cc(Oc2ccncc2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: WERIFZUGFNVEFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 422.83, ALogP 4.95, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): CCCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VKDDTXQJPLLFCH-JKSUJKDBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: HWVZWJAOPCCHNQ-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.16, ALogP 4.57, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)CSC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: IZKWODIPMUCFIS-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.29, ALogP 4.27, HBA 5, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CCC1(CC)OCC2=NC3=C(C(=O)COC3)C(c3ccc(F)c(Br)c3)C2=C1O
InChIKey: SLZOJGPZEAUGSZ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 450.3, ALogP 4.38, HBA 5, HBD 1, PSA 68.12, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cnc(Nc3ccccn3)s2)c(C)c1
InChIKey: DEFYQIKWJNOXOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.44, ALogP 4.46, HBA 5, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIKey: UZKWSGJDJDMOGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 418.91, ALogP 3.6, HBA 8, HBD 4, PSA 112.06, QED 0.46
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCCO5)ncnc3c2)CC1
InChIKey: IOXLERDREGOQSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 556.06, ALogP 3.98, HBA 10, HBD 1, PSA 90.44, QED 0.44
Compound (SMILES): CC[C@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VKDDTXQJPLLFCH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: GISCUQUOMQBZMT-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.8, ALogP 3.84, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)CSC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: IZKWODIPMUCFIS-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.29, ALogP 4.27, HBA 5, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CC[C@@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-JKSUJKDBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccnn2)s1
InChIKey: KBGFRWYMCYUHGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.82, ALogP 3.89, HBA 6, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCC(CO)CC2)n1
InChIKey: VPMWKVFVQULRSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473, ALogP 4.41, HBA 8, HBD 3, PSA 103.27, QED 0.49
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: QPKZNXSXCNZSDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.99, ALogP 4.79, HBA 9, HBD 1, PSA 87.2, QED 0.46
Compound (SMILES): CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: NNTCPBYVAUSUOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 556.06, ALogP 4.33, HBA 10, HBD 1, PSA 90.44, QED 0.38
Compound (SMILES): C[C@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: OCJYJJSGANKJAI-UHLUBPPHSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: YGSHVUGVSPRNFI-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 469.25, ALogP 3.44, HBA 5, HBD 1, PSA 68.12, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cnc(Nc2cccnn2)s1
InChIKey: QUDMBHOAMAEYBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.4, ALogP 3.55, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1cnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c(C)n1
InChIKey: XHHSLEFZWAJTTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIKey: MNYUDSXBPUCGII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.58, ALogP 4.18, HBA 9, HBD 1, PSA 87.2, QED 0.5
Compound (SMILES): O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AGONOBBCSZYGHI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.17, ALogP 2.78, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): C[C@@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: OCJYJJSGANKJAI-CPFSXVBKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cnc(Nc3cnccn3)s2)c(C)c1
InChIKey: VNOWTHVSWXTIHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 339.42, ALogP 3.85, HBA 6, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/I)c1)N2
InChIKey: AHEMMEONOCHONP-DBUDALRPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/Br)c1)N2
InChIKey: HRJQWACHSNEZEE-DBUDALRPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 350.26, ALogP 3.45, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCCCC4)c23)c1
InChIKey: PVCJFQPSQDXYBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 527.07, ALogP 5.85, HBA 8, HBD 1, PSA 77.97, QED 0.33
Compound (SMILES): CN1CCC(COc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIKey: UDVNZNDYOYKJHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.9, ALogP 4.48, HBA 7, HBD 1, PSA 68.74, QED 0.64
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
InChIKey: WPOXAFXHRJYEIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src expressed in baculovirus infected Sf9 insect cells assessed as reduction in phosphorylation of polyglutamic acid/tyrosine incubated for 15 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.95, ALogP 4.76, HBA 7, HBD 1, PSA 68.74, QED 0.57
Compound (SMILES): CC1(C)OCC(=O)C2=C1N=C1COC(O)=C1C2c1ccc(F)c(Br)c1
InChIKey: YUEAIGYBOUGUDY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-JKSUJKDBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.28, ALogP 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)NC(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: JRELQXXPAXDOSZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.64, ALogP 4.72, HBA 6, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: OWEIZFWQMOUOHL-PIHIASKNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 357.46, ALogP 2.55, HBA 4, HBD 2, PSA 84.82, QED 0.87
Compound (SMILES): CCC[C@@H]1CN2C(=O)N(CCC)c3[nH]c(C45CCC(O)(CC4)CC5)nc3C2=N1
InChIKey: JCBAUDKLFNYKJP-OZJRSANCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.51, ALogP 3.33, HBA 4, HBD 2, PSA 84.82, QED 0.82
Compound (SMILES): CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(-c2nn[nH]n2)s1
InChIKey: QMMKUICFNTWQCR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125I]Ang2 from AT2 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.48, ALogP 4.04, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: GSTMAZKLHOOTMK-IYJORBIASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.54, ALogP 3.57, HBA 4, HBD 2, PSA 84.82, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR M24I mutant expressed in COS7 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14