lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVFCCRJSBNUDDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 233.29, ALogP 2, HBA 2, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YPAQIAZVIPIPPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 247.32, ALogP 2.31, HBA 2, HBD 1, PSA 60.16, QED 0.88
Compound (SMILES): CC(C)c1ccccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IRABTZHXKCTBRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 275.37, ALogP 3.12, HBA 2, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: KOIRVGHETLIDBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 283.35, ALogP 3.15, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1
InChIKey: JBAOMUKVIWMCLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 261.3, ALogP 1.81, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): COC(=O)c1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: TUJHMQXKPBPYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BJLAHYUZLVYPAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LPESBVCEXRGQGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 258.3, ALogP 1.87, HBA 3, HBD 1, PSA 83.95, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cn3cccn3)cc2)cc1
InChIKey: ISHVKZQPCLEIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): COc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GUHMJKPMFNHUCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.37, ALogP 2.03, HBA 5, HBD 1, PSA 87.85, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)cc2)cc1
InChIKey: WFCHDBICEJFHQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.29, ALogP 4.43, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: BBRAYSOSKRWLLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: BZWJFXUXQSIAML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.47, ALogP 2.32, HBA 4, HBD 2, PSA 120.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cccnc2)cc1
InChIKey: FGJNMMSBSNRDFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 234.28, ALogP 1.4, HBA 3, HBD 1, PSA 73.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1
InChIKey: HGZKFXIUXSUJHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 284.34, ALogP 2.55, HBA 3, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: NPDJZKBPXMHAGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: LXRKXXNMJMUGLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 277.3, ALogP 1.73, HBA 4, HBD 1, PSA 78.62, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: CDICELDQWHDLPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIKey: DJUZPQGODHKWNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.49, ALogP 3.19, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: FQMXYEJYLSYDSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 272.33, ALogP 2.48, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)cc2c1
InChIKey: NFQHLBXPDUBZHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.36, ALogP 2.49, HBA 3, HBD 2, PSA 85.18, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: WFRSMRFJLFEYKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 273.31, ALogP 2.75, HBA 3, HBD 1, PSA 73.3, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccccc3s2)cc1
InChIKey: DJCAHYJNGAOVQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by CO2 hydration-based stopped flow assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 289.38, ALogP 3.22, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1-c1ccc2c(C(C)C)c(O)c(O)c(C(=O)O)c2c1
InChIKey: LADXGVMILJCEHE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.54, ALogP 6.43, HBA 6, HBD 6, PSA 155.52, QED 0.17
Compound (SMILES): Cc1cccc(-c2cc3c(C(=O)O)c(O)c(O)c(C(C)C)c3cc2C)c1
InChIKey: QVOXDJSYAIGWRG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 350.41, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3c(C(=O)O)c(O)c(O)c(C(C)C)c3cc2C)cc1
InChIKey: CECXNCSIHSXTFC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.41, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccc(Cl)cc1
InChIKey: UVJCQLZLLZFFKA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.86, ALogP 5.63, HBA 3, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): O=C1Cc2cc(O)c(=O)oc2-c2c1cc(O)c(O)c2O
InChIKey: XDPPFYIKPNDQEA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 meaured for 3 mins in presence of pyruvate by fluorescence analysis
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 276.2, ALogP 0.87, HBA 7, HBD 4, PSA 128.2, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1
InChIKey: PKVCAQKGXZUIDA-ZTJJKMQJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shift assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.98, ALogP 5.99, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1OC
InChIKey: OELHXJQUNXVIPN-SQUITACLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shift assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 595.03, ALogP 6.01, HBA 9, HBD 2, PSA 113.06, QED 0.21
Compound (SMILES): c1cnc2[nH]cc(CCn3cc(-c4c[nH]c5ncccc45)nn3)c2c1
InChIKey: WFWWJSRBUFKYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): c1ccc(-c2cn(CCc3c[nH]c4ncccc34)nn2)cc1
InChIKey: UXNUPQDTPWKSKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 3.06, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=C(Cn1cc(-c2c[nH]c3ncccc23)nn1)c1c[nH]c2ncccc12
InChIKey: YBWKNCSMTABEKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)nn1)c1c[nH]c2ncccc12
InChIKey: SQPXTVBSHRRFRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.33, ALogP 2.7, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): c1cnc2[nH]cc(CCCn3cc(-c4c[nH]c5ncccc45)nn3)c2c1
InChIKey: LHTZITFSNCFCEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1cc(-c2c[nH]c3ncccc23)nn1)c1c[nH]c2ncccc12
InChIKey: DXYKCEZXJRYHBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cn2cc(-c3c[nH]c4ncccc34)nn2)c2cccnc21
InChIKey: LIBPWVWLVFQSRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.5, ALogP 3.46, HBA 8, HBD 1, PSA 111.35, QED 0.43
Compound (SMILES): c1cnc2[nH]c(Cn3cc(-c4c[nH]c5ncccc45)nn3)cc2c1
InChIKey: JVHCULKFMKKVRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.34, ALogP 2.75, HBA 5, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)n1c(-c2cn(CCc3c[nH]c4ncccc34)nn2)cc2cccnc21
InChIKey: WHJNGVXOXIXVAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.53, ALogP 3.65, HBA 8, HBD 1, PSA 111.35, QED 0.4
Compound (SMILES): c1cnc2[nH]c(-c3cn(CCc4c[nH]c5ncccc45)nn3)cc2c1
InChIKey: JTKUHNAZLNVMAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Cn1cc(-c2cc3cccnc3[nH]2)nn1)c1c[nH]c2ncccc12
InChIKey: FLPBDCQBEZGBFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)n1c(-c2cn(CCCc3c[nH]c4ncccc34)nn2)cc2cccnc21
InChIKey: YZULZZBARCLHJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.56, ALogP 4.04, HBA 8, HBD 1, PSA 111.35, QED 0.37
Compound (SMILES): c1cnc2[nH]c(-c3cn(CCCc4c[nH]c5ncccc45)nn3)cc2c1
InChIKey: UVONKOCPIBQBEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1cc(-c2cc3cccnc3[nH]2)nn1)c1c[nH]c2ncccc12
InChIKey: VLBPOGZUYDPDIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cn2cc(-c3cc4cccnc4[nH]3)nn2)c2cccnc21
InChIKey: NFVLYONPIXFBBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.5, ALogP 3.46, HBA 8, HBD 1, PSA 111.35, QED 0.43
Compound (SMILES): c1cnc2[nH]c(Cn3cc(-c4cc5cccnc5[nH]4)nn3)cc2c1
InChIKey: AUIXWRGNKGACOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.34, ALogP 2.75, HBA 5, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): c1cnc2[nH]cc(CCn3nncc3-c3c[nH]c4ncccc34)c2c1
InChIKey: DFSMTQHGYHRWDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Cn1nncc1-c1c[nH]c2ncccc12)c1c[nH]c2ncccc12
InChIKey: HWMJWLWDQRNHGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): c1cnc2[nH]cc(CCCn3nncc3-c3c[nH]c4ncccc34)c2c1
InChIKey: WBEVWUSUHHBDCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1nncc1-c1c[nH]c2ncccc12)c1c[nH]c2ncccc12
InChIKey: LAKFSEDRMBDVPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCc3c[nH]c4ncccc34)cc2c1
InChIKey: YBFYSUDUYIDEEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.37, ALogP 2.94, HBA 5, HBD 2, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Cn1nncc1-c1cc2cccnc2[nH]1)c1c[nH]c2ncccc12
InChIKey: MQCYBPXAXLKJLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.35, ALogP 2.58, HBA 6, HBD 2, PSA 105.14, QED 0.49
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1nncc1-c1cc2cccnc2[nH]1)c1c[nH]c2ncccc12
InChIKey: BTPDSHOSRBAEII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): COc1cccc(COC(=O)c2sccc2OC2CCNCC2)c1
InChIKey: ZTDXLQOIZQKRIE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 3.24, HBA 6, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): COc1cccc(COC(=O)c2ccccc2OC2CCNCC2)c1
InChIKey: YGUSTPDWPLXSBE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 3.18, HBA 5, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2cc(Cl)ccc2OC2CCNCC2)o1
InChIKey: AYWNZLSZEHOECC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.9, ALogP 3.46, HBA 7, HBD 1, PSA 78, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1OC
InChIKey: UYHKPWBWEXXTRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.44, ALogP 5.15, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PYCZOGYSNHGOEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.86, ALogP 5.71, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: SSOOALFUMBNHRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.88, ALogP 6.1, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c1
InChIKey: AQAZJOFHIHBSHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.86, ALogP 5.79, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccnc1)C3
InChIKey: UEJBOCXPGHSONP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 using RHKK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-KAMYIIQDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 by fluorometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2ccccc2)=N1
InChIKey: STHMLNPMOYGEJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 257.34, ALogP 2.03, HBA 5, HBD 3, PSA 74.8, QED 0.72
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 6764 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1F
InChIKey: MKDIHNLGIBZCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: YASCELUJQFTHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: ZAESISZTRUXGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.NCC1CC1c1cc(F)c(F)cc1OCCF
InChIKey: LLJLIQBITIQSJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1cc(F)c(F)cc1C1CC1CN.Cl
InChIKey: XGCOQOYOBQPELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(F)cc1OCCF
InChIKey: DONNJXVUHXCJHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: BFKVRYNWYCDLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: FSXBWLRNXRLWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1F
InChIKey: NDWMDZOQKUQYON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(Cl)c(F)c1C1CC1CN.Cl
InChIKey: KWYHQYUBTBWOBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: YHHAEGAFEUZTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1cc(Cl)c(Cl)cc1OCCF
InChIKey: FHUVRIIXWWBNQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
InChIKey: PPGSSOHTEFDPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: JRDORSXUUGUHGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 246.14, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(Cl)c1Cl
InChIKey: LIBWZJAHCGOLDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 278.15, ALogP 3.4, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
InChIKey: BTLXESDKVLUUTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.18, ALogP 3.62, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: PLYUWWSULGPEOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1Cl
InChIKey: CQZYWGQCJACRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 261.7, ALogP 2.89, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=CCOc1ccc(F)c(Cl)c1C1CC1CN.Cl
InChIKey: LRBSQHMAQKLHOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 255.72, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NC(C)(C)C)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: ULBIMQZBSJJTLE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.96, ALogP 5.98, HBA 2, HBD 2, PSA 54.12, QED 0.49
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: FKUJYVRFABPJCM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 625.17, ALogP 7.29, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)n(C)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: ASMOXSKXETVZOR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 602.14, ALogP 6.43, HBA 6, HBD 3, PSA 114.17, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: YYPNZNHOMXJSFW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 659.61, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cc(C(=O)O)ccn3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: PPKTYCPNQLWJFI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant Mcl-1 (residues 172-327) (unknown origin) using FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2 as substrate after 90 mins by fluorescence polarization anisotropy competition assay
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.12, ALogP 6.49, HBA 6, HBD 3, PSA 122.13, QED 0.16
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C#N)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: FEGAMTXZFVBBFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.55, ALogP 8.24, HBA 5, HBD 2, PSA 95.73, QED 0.18
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: POSRSBGSQMKPAD-UKILVPOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.54, ALogP 3.83, HBA 4, HBD 4, PSA 87.38, QED 0.49
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O
InChIKey: AJEOBNISERORCF-UKILVPOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in rat C6 cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): N[C@@H](Cc1c(Cl)cc(O)cc1Cl)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: WNLHEKJUSTXAKY-LADGPHEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.4, ALogP 4.83, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: YGWQBHDZBOWCEC-OSMVPFSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside as substrate preincubated up to 5 mins followed by substrate addition measured up to 10 mins
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.23, ALogP -2.33, HBA 5, HBD 5, PSA 92.95, QED 0.34