lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1C2C=C(C)CC1c1c(nc3cc(Cl)ccc3c1N)C2
InChIKey: SRBWAIWJMGLCDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 3585 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.84, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIKey: IWGJMDXPSOGADO-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.58, ALogP 4.52, HBA 9, HBD 1, PSA 87.2, QED 0.43
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(N4CCOCC4)c13)OCO2
InChIKey: PQDAMTCPPCKPFP-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 497.98, ALogP 4.07, HBA 9, HBD 1, PSA 81.21, QED 0.52
Compound (SMILES): CC(C)COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: CFEJJQZWMZTARJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.98, ALogP 5.26, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CCCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VOFABRGUARUNEC-IAGOWNOFSA-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 450.3, ALogP 4.73, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CC[C@@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: GDLAJYNMMGLVGJ-UKRRQHHQSA-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 421.27, ALogP 3.47, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: FMZZUVSALPJUJC-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 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c(C)c1
InChIKey: FNNHXGMYXKDQCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.48, ALogP 4.47, HBA 6, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CCOCC4)c23)c1
InChIKey: WFTOKDIQRMAJJY-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.85, ALogP 4.59, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: DVAZOVKPBNZYLL-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 484.98, ALogP 5.41, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIKey: QBEKDHJCXXJSMG-VHSXEESVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli gyrase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.42, ALogP 0.53, HBA 8, HBD 2, PSA 108.51, QED 0.75
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIKey: SMONLCFJGCJROJ-WDEREUQCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli gyrase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.42, ALogP 0.83, HBA 7, HBD 2, PSA 99.28, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(C)CC2)nc1N
InChIKey: XLHDJCUNHIRTDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.42, ALogP 1.8, HBA 7, HBD 2, PSA 93.37, QED 0.8
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: GIFWLUDQYFWBMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.47, ALogP 1.9, HBA 7, HBD 3, PSA 122.47, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: CXGFHBJFQBWPBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: HQLDCZOAPRTUGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 439.93, ALogP 1.79, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: WRHRVUMPLKRBNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.45, ALogP 2.33, HBA 8, HBD 2, PSA 119.67, QED 0.71
Compound (SMILES): COc1cccc(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: NWIPTENCWQPQTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIKey: HRWDCIVZBHCWOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 369.43, ALogP 1.72, HBA 7, HBD 2, PSA 110.44, QED 0.77
Compound (SMILES): COc1cccc(C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1
InChIKey: WOGHTJWSWWAHPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.79, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3c(F)cccc3F)c(N)n2)CC1
InChIKey: SZDPBHAPNGSXHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.43, ALogP 1.4, HBA 7, HBD 2, PSA 118.28, QED 0.71
Compound (SMILES): CCCC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: YQGOLKAPGJXEGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 397.48, ALogP 2.5, HBA 7, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1
InChIKey: OMWMSGVGDWMHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.47, ALogP 2.92, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VIIIAPSCTBJJNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.48, ALogP 1.13, HBA 8, HBD 2, PSA 127.51, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1
InChIKey: JZQTULHGDHUQDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VPHNNRKBCWFFKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: CLKJPEPFYDJWOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.51, ALogP 1.52, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: AAOLDQJTTACKSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
InChIKey: DUOCMHSNSNZKRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1
InChIKey: GZGRBXHWGKYVRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.42, ALogP 2.46, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: SYOMYBAFMYPWKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 402.5, ALogP 3.09, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc(F)c(F)c1F
InChIKey: SNANURCXNCBFIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.45, ALogP 1.55, HBA 8, HBD 2, PSA 127.51, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)CC1
InChIKey: KKFAWSRIYBKLKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.45, ALogP 2.63, HBA 7, HBD 2, PSA 110.44, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: CBUPUJHKQHRYSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.5, ALogP 2.79, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCNCC2)nc1N
InChIKey: ZJMXSDPJDCXSAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 327.39, ALogP 1.46, HBA 7, HBD 3, PSA 102.16, QED 0.71
Compound (SMILES): COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: GUIXSTPHOWGGTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: VMMPARCRVJHWSY-KGLIPLIRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: VMMPARCRVJHWSY-KBPBESRZSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC(C)C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: NNSUHZUFQXKNRA-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 469.25, ALogP 3.79, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: NVIVPBQZQYVQSH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.29, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): C[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1C(=O)COCC1N2
InChIKey: YAKNNJHDZCLYBE-YQRPUURDSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 409.26, ALogP 1.97, HBA 4, HBD 1, PSA 58.64, 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-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 3.6, 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(Cl)c(Cl)c1
InChIKey: SMDSYGOZDYUQGQ-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 394.25, ALogP 4.01, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: KUIOIHQBUWMGSN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: IQBQBXMCAFMPMR-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.25, ALogP 4.35, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): C[C@@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: AEZRGZLDUSKAON-XLKFXECMSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 407.24, ALogP 3.08, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: YSLYDACFBBBZRX-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.16, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-CPFSXVBKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCCCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VOFABRGUARUNEC-DLBZAZTESA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 450.3, ALogP 4.73, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CC[C@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: GDLAJYNMMGLVGJ-DZGCQCFKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 421.27, ALogP 3.47, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): CCCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VOFABRGUARUNEC-IAGOWNOFSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 450.3, ALogP 4.73, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CC[C@@H]1C2=C(C(=O)N1C)[C@H](c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: GDLAJYNMMGLVGJ-UKRRQHHQSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
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 421.27, ALogP 3.47, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: FMZZUVSALPJUJC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)c1ccccc1
InChIKey: GNZRDOXHPJSICQ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.49, ALogP 1.14, HBA 5, HBD 1, PSA 93.51, QED 0.75
Compound (SMILES): CC(C)CNCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VUWZQJFITLFLHQ-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 298.41, ALogP 1.06, HBA 4, HBD 2, PSA 68.16, QED 0.74
Compound (SMILES): CC(C)(CNCc1ccc(C#N)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: WLCVQLGNSSZBDV-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.43, ALogP 1.48, HBA 5, HBD 2, PSA 91.95, QED 0.77
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=C=S)ccc1-2
InChIKey: HNQZCUNPKHMCQJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Activity at rat wild type GABAA alpha-1-beta-2-gamma-2 receptor expressed in xenopus oocytes assessed as GABA-elicited response by two electrode voltage clamp method relative to control
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.38, ALogP 2.37, HBA 7, HBD 0, PSA 76.79, QED 0.49
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SYZZMPFLOLSMHL-CIUDSAMLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in xenopus laevis oocyte assessed as inhibition of methyl-alpha-D-[14C]glucopyranoside uptake after 1 hrs
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 330.34, ALogP -2.87, HBA 6, HBD 5, PSA 176.05, QED 0.32
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: YFMHBFVZXDWWRU-HGNGGELXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in xenopus laevis oocyte assessed as inhibition of methyl-alpha-D-[14C]glucopyranoside uptake after 1 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.39, ALogP -1, HBA 5, HBD 4, PSA 115.81, QED 0.47
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QFTRCUPCARNIPZ-CIUDSAMLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in xenopus laevis oocyte assessed as inhibition of methyl-alpha-D-[14C]glucopyranoside uptake after 1 hrs
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.41, ALogP -1.93, HBA 6, HBD 5, PSA 155.82, QED 0.32
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HPQBUPGLRXIKEL-DCAQKATOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in xenopus laevis oocyte assessed as inhibition of methyl-alpha-D-[14C]glucopyranoside uptake after 1 hrs
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 372.38, ALogP -2.69, HBA 6, HBD 5, PSA 179.13, QED 0.29
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- diprenorphine from mu-W318A-receptor expressed in HEK 293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: AGTSSZRZBSNTGQ-ITZCFHCWSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1570.86
Compound (SMILES): COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIKey: HZRSNVGNWUDEFX-UHFFFAOYSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 387.82, ALogP 4.24, HBA 6, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): CC[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FMZVFKYDLOAOJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 assessed as inhibition of CCL11-induced chemotaxis by cell based assay
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.53, ALogP 7.32, HBA 2, HBD 1, PSA 38.33, QED 0.33
Compound (SMILES): CCCCCCCCCOC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZDKHIJYWALSAFU-LXTVHRRPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of bile acid beta-glucosidase activity of human liver GBA2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.43, ALogP 0.63, HBA 6, HBD 4, PSA 110.46, QED 0.46
Compound (SMILES): CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: TYXAKMAAZJJHCB-XMTFNYHQSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of bile acid beta-glucosidase activity of human liver GBA2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.5, ALogP 1.67, HBA 5, HBD 4, PSA 84.16, QED 0.41
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JNYIOZRCMYRRED-KBDSZGMXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition mouse glucosylceramide synthase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 235.28, ALogP -2.14, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity model
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-VWIQTCEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: IPHULAIUXUVCHH-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase S282T mutant assessed as incorporation of [alpha32P]UTP into newly synthesized RNA by liquid scintillation counting
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 500.16, ALogP -1.13, HBA 11, HBD 6, PSA 244.14, QED 0.23
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: VBVLSXPOMAONNK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1CCc1ccccc1
InChIKey: UWUGHOJZYFTIIK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 0.99, HBA 5, HBD 0, PSA 63.91, QED 0.76
Compound (SMILES): CN(C)C(=O)n1nnnc1CCCc1ccccc1
InChIKey: WOOICPVINVVNOD-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.38, HBA 5, HBD 0, PSA 63.91, QED 0.78
Compound (SMILES): CN(C)C(=O)n1nnc(CCc2ccccc2)n1
InChIKey: LTQAGBUYSHHPOW-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 245.29, ALogP 0.99, HBA 5, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): CN(C)C(=O)n1nnc(CCCc2ccccc2)n1
InChIKey: XKRCGHCZCZXDFG-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.31, ALogP 1.38, HBA 5, HBD 0, PSA 63.91, QED 0.83
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)c1ccc(N=[N+]=[N-])c(I)c1
InChIKey: QJNXEOBTVAWQME-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.19, ALogP 1.68, HBA 7, HBD 1, PSA 141.77, QED 0.25
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)CCCCCCCc1ccccc1
InChIKey: HIADSYTVDMQHFM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: DXYNBYCKZNBGQM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 1.8, HBA 6, HBD 1, PSA 93.01, QED 0.77
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: RSVPSKVCSSKUDB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 1.8, HBA 6, HBD 1, PSA 93.01, QED 0.77
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)CCCCCCc2ccccc2)n1
InChIKey: KZCWMVCKQDBOLK-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 2.01, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: LGBDYAIDFSDJLD-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.38, ALogP 1.8, HBA 6, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)CCCCCCCc2ccccc2)n1
InChIKey: PPVBNTONKNSVRN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(C(F)(F)F)c3F)nc2c1
InChIKey: GRYWEHAMRHKTTE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.1, ALogP 4.83, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)c(C(F)(F)F)c1
InChIKey: ULWPPDODVHEVDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 374.11, ALogP 4.69, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): Oc1cc(/C=C/F)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GORQLKWDZKXABD-ONEGZZNKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 289.24, ALogP 3.99, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): C/C=C/c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: GBNLUWROABYNBX-NSCUHMNNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 267.28, ALogP 3.94, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(/C=C/Br)c3o2)cc1
InChIKey: LYKOIOVFPHLPCR-AATRIKPKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.15, ALogP 4.27, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(/C=C/Br)c3o2)c(F)c1
InChIKey: XOEIPMPQNNQRFN-ONEGZZNKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.14, ALogP 4.41, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Oc1cc(-c2ccoc2)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: PMEDEVSIFGXLCC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 311.27, ALogP 4.31, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CCN(CC)Cc1cc(NCCN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: JLZFEGSJMIIVKX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.07, ALogP 6.37, HBA 5, HBD 2, PSA 43.43, QED 0.36
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LVWJHQUXRQBOKQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.39, ALogP 3.96, HBA 6, HBD 1, PSA 99.63, QED 0.73
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
InChIKey: PBKYTQAWPQYYBI-JFMUQQRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 35070 nM (pChEMBL 4.460000038146973)
Descriptors: MW 357.45, ALogP 4.37, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: KDWCJCMSDPWPDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.48, ALogP 4.2, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): CN(C)C(=O)n1nnc(CNC(=O)c2ccc(N=[N+]=[N-])c(I)c2)n1
InChIKey: MFRJDQLEKDSQDS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 441.19, ALogP 1.68, HBA 7, HBD 1, PSA 141.77, QED 0.33
Compound (SMILES): CN(C)C(=O)n1nnnc1CNC(=O)CCCCCCc1ccccc1
InChIKey: LYEHHIBLIAWJJM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.45, ALogP 2.01, HBA 6, HBD 1, PSA 93.01, QED 0.55
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GZNIYOXWFCDBBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIKey: MJQOLPWOOIMZDA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.23, ALogP 1.63, HBA 4, HBD 1, PSA 67.63, QED 0.76
Compound (SMILES): COc1ccc(-n2ncc(C#N)c2N)cc1
InChIKey: AIQYZOPCGVEHML-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.23, ALogP 1.33, HBA 5, HBD 1, PSA 76.86, QED 0.82
Compound (SMILES): N#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N
InChIKey: KAQCYGLIMDDYKW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 36110 nM (pChEMBL 4.440000057220459)
Descriptors: MW 228.21, ALogP 1.02, HBA 5, HBD 2, PSA 104.93, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)COc2ccccc21
InChIKey: DCQYQJQFGBXYDD-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 154.23 nM (pChEMBL 6.809999942779541)
Descriptors: MW 270.72, ALogP 4, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: XRZKQIKCBJVGTF-JLHYYAGUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 266.3, ALogP 3.35, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: QTMKMLMMSDDCIP-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 266.3, ALogP 3.35, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\COc3ccccc3C2=O)c(OC)c1
InChIKey: LDQBEGGHXWUXBN-UKTHLTGXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 247.51 nM (pChEMBL 6.610000133514404)
Descriptors: MW 296.32, ALogP 3.36, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): N#Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIKey: KWKMVMRUCNTSRC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.21, ALogP 1.2, HBA 5, HBD 1, PSA 91.42, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: LNRGWJPLWJSMSG-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 279.34, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O
InChIKey: NFQRAOAGEVHPQA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccccc1O
InChIKey: TXGZYGYKRLFRJS-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.29, ALogP 2.79, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: JKHRTGCSAYLPQR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.26, ALogP 2.48, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)Nc1ccccc1F
InChIKey: VAPYTQQVMJMQMF-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 297.25, ALogP 4.03, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)NCc1ccccc1
InChIKey: YJJRNVSVZRWSNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 241.29, ALogP 2.63, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc(C)ccc1O
InChIKey: WROVTGMNGSUPMR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 271.32, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccs2)cc1/C=C/C(=O)NO
InChIKey: QFBPZFKFXPZTIM-YDFGWWAZSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 302.36, ALogP 2.5, HBA 5, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccccc1O
InChIKey: NKUGRFXFAZYXEO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Induction of BK channel mediated vasorelaxation activity in Kcl-induced contraction in Wistar rat aorta
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 302.29, ALogP 2.49, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccco2)cc1/C=C/C(=O)NO
InChIKey: CFLUQOFQILDPFZ-YDFGWWAZSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 286.29, ALogP 2.03, HBA 5, HBD 2, PSA 84.47, QED 0.38