lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)cc3)ccc2O1
InChIKey: RKSHOEXQCPYLMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 360.78, ALogP 2.68, HBA 7, HBD 0, PSA 86.97, QED 0.65
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(F)c(Cl)c3)ccc2O1
InChIKey: RGPOASFPAYLZKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 378.77, ALogP 2.81, HBA 7, HBD 0, PSA 86.97, QED 0.64
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)ccc2O1
InChIKey: UNJKFQIAKWNWPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 395.23, ALogP 3.33, HBA 7, HBD 0, PSA 86.97, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc4ccccc34)ccc2O1
InChIKey: LLJWVCYDXOYUQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 0, PSA 86.97, QED 0.5
Compound (SMILES): Cn1cc2c(Cl)nc(N)nc2n1
InChIKey: RXEQCUCTYQMCHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 183.6, ALogP 0.6, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N)nc2n1
InChIKey: WEEOGHYWTLXMOS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.66, ALogP 1.64, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(N)nc2n1
InChIKey: LMHIMDSMKUKVGX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.71, ALogP 2.11, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: FRQJCYKNYRQSMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.73, ALogP 2.3, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: CDVCEFBBSPIYLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 287.71, ALogP 2.27, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: WYSVCKWYYYLGNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.7, ALogP 2.41, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: SUCPDABGOHLZRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 355.71, ALogP 3.29, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C)nc3n2)cc1
InChIKey: PYUAPSQTISPWRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.74, ALogP 2.58, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: BVHMCXNZSIPWQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 315.76, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: LQJITLWNERWBOM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.75, ALogP 3.45, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: UKZISQOLWHKIAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 383.76, ALogP 4.33, HBA 5, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(C(C)C)nc3n2)cc1
InChIKey: GYLQECNSLIJWMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 329.79, ALogP 3.62, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccccc3)nc2n1
InChIKey: OKVHJSIAWVMLFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.82, ALogP 3.78, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(F)cc3)nc2n1
InChIKey: NAXWFMLBRMYPFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 361.81, ALogP 3.92, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2n1
InChIKey: DRNOMGVIDWIDSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.82, ALogP 4.8, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(CC(C)(C)C)nc3n2)cc1
InChIKey: AWUMJKVEYLHXEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.85, ALogP 4.09, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccccc1
InChIKey: UUXZHJLNPFFZJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.83, ALogP 3.97, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(F)cc1
InChIKey: BGZVPALPZNCIET-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.83, ALogP 4.11, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(C(F)(F)F)cc1
InChIKey: DBUNUXPUIDFPEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.83, ALogP 4.99, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(Cl)c3cn(CCc4ccccc4)nc3n2)cc1
InChIKey: RXHSAYJYEIARQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 391.86, ALogP 4.28, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): Cn1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: USMJUPVFZQJKFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.82, ALogP 3.5, HBA 6, HBD 0, PSA 80.98, QED 0.39
Compound (SMILES): CC(C)n1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: OYLWRVXTMMKXNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.87, ALogP 4.55, HBA 6, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc2n1
InChIKey: WMSDTOVBIPFBNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.93, ALogP 5.01, HBA 6, HBD 0, PSA 80.98, QED 0.32
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: JETGKJKURYOTHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.98, QED 0.25
Compound (SMILES): Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: LTVNDZZYQPCVNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.74, ALogP 2.2, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)n1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: SAPBOGWWNLGWQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.79, ALogP 3.24, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)(C)Cn1cc2c(Cl)nc(NC(=O)Cc3ccccc3)nc2n1
InChIKey: GVLDWQRMURUXOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 31900 nM (pChEMBL 4.5)
Descriptors: MW 357.85, ALogP 3.71, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: MAUYBIZYWSBKLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 391.86, ALogP 3.9, HBA 5, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: XYRUTIZVXIKKKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.43, ALogP 4.32, HBA 7, HBD 1, PSA 99, QED 0.58
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: URTPIOIKUGTKJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by topcount scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 3.61, HBA 7, HBD 1, PSA 99, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2cccc(I)c2)c1=O
InChIKey: SAFCFWSMQRVAMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 450.32, ALogP 3.95, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCOC(=O)CCCn1cccc(C(=O)NC2CCCCCC2)c1=O
InChIKey: LRDHSGYXMWOQNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.61
Compound (SMILES): O=C(O)CCCn1cccc(C(=O)NC2CCCCCC2)c1=O
InChIKey: ZIYHRNUUMSIKNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 2.17, HBA 4, HBD 2, PSA 88.4, QED 0.79
Compound (SMILES): CC1CCC(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: BQLMLESQRPERCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.41, ALogP 3.34, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CC1CCC(NC(=O)c2cccn(Cc3ccccc3)c2=O)CC1
InChIKey: PJHSAZYPRMKDCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 324.42, ALogP 3.21, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): CCCn1cccc(C(=O)NC2CCC(C)CC2)c1=O
InChIKey: XNSHNAOXDBHXAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 2.57, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): CCCCn1cccc(C(=O)NC2CCC(C)CC2)c1=O
InChIKey: BTRLEVJMKJXOEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 290.41, ALogP 2.96, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CC1CCC(NC(=O)c2cccn(CCO)c2=O)CC1
InChIKey: YUCXEGMZOYJSDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.35, ALogP 1.15, HBA 4, HBD 2, PSA 71.33, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)c2cccn(CCCO)c2=O)CC1
InChIKey: DPQRHEXFFPEQGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.54, HBA 4, HBD 2, PSA 71.33, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(Br)cn(Cc2ccc(F)cc2)c1=O
InChIKey: VRYXNVNTWFHKHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.31, ALogP 4.25, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(Br)cn(CCN2CCOCC2)c1=O
InChIKey: BGIRTFQKCXMFOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426.36, ALogP 2.4, HBA 5, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): CCCCn1cc(Br)cc(C(=O)NC2CCCCCC2)c1=O
InChIKey: LMVPFIHDCHVQMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.3, ALogP 3.86, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)c2)cc1
InChIKey: LBHFUMXOUHHRRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.54, ALogP 5.16, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: JPHQPWZIYRCUGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 418.51, ALogP 5.16, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: FOKWKBQHMYNDFN-PXNSSMCTSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.5, ALogP 2.34, HBA 6, HBD 2, PSA 99.76, QED 0.67
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: FOKWKBQHMYNDFN-FXAWDEMLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.5, ALogP 2.34, HBA 6, HBD 2, PSA 99.76, QED 0.67
Compound (SMILES): CCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TYNUBFMBHRHVLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.5, ALogP 3.27, HBA 6, HBD 2, PSA 99.76, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C(C#CC3CC3)C2)cn1
InChIKey: HXRSDQKXOIZPAT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 548.51, ALogP 3.27, HBA 6, HBD 2, PSA 99.76, QED 0.45
Compound (SMILES): CC(C)(C)C#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CMHCVXHGXOKFNA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 564.55, ALogP 3.91, HBA 6, HBD 2, PSA 99.76, QED 0.43
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CC)c(=O)c3)c(=O)n(C(C)C)c2s1
InChIKey: QDHKAMBZQUBEGD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 401.49, ALogP 3.03, HBA 7, HBD 2, PSA 98.02, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1
InChIKey: LHKCLKRGRJHELV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.44, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2cnc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)s2)cc1
InChIKey: FJOQYMZGRJDHMB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activity by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.56, ALogP 6.35, HBA 4, HBD 2, PSA 70.42, QED 0.5
Compound (SMILES): Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ncc(-c2ccc(C(=O)O)cc2)s1
InChIKey: QGFUCEYQCFIDDU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.58, ALogP 6.66, HBA 4, HBD 2, PSA 70.42, QED 0.47
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2Cc2ccccc2)CC1
InChIKey: QXOBKIRFUARKIM-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 61750 nM (pChEMBL 4.210000038146973)
Descriptors: MW 588.86, ALogP 6.76, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2CC2CCCCC2)CC1
InChIKey: RPYLXLZFYRJJRF-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 88895 nM (pChEMBL 4.050000190734863)
Descriptors: MW 594.91, ALogP 7.49, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 23765 nM (pChEMBL 4.619999885559082)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-STEQJIOHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 27550 nM (pChEMBL 4.559999942779541)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 63320 nM (pChEMBL 4.199999809265137)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-DDJHWDJXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 51893 nM (pChEMBL 4.289999961853027)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 59678 nM (pChEMBL 4.21999979019165)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 78085 nM (pChEMBL 4.110000133514404)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 33353 nM (pChEMBL 4.480000019073486)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C(C)(C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: BQERIMYONAXXOG-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.51, ALogP 2.86, HBA 7, HBD 1, PSA 83.73, QED 0.8
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1
InChIKey: ZRAMOXHZLIIJGI-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q5SWU9
Assay: Inhibition of mouse ACC1
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.52, ALogP 3.01, HBA 7, HBD 1, PSA 83.73, QED 0.78
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: IDCAZOYSDXUCSQ-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 expressed in CHOK1 cells assessed as acetylCoA to malonylCoA conversion after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.43, ALogP 3.05, HBA 6, HBD 0, PSA 54.63, QED 0.84
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(CNC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: OGBDDLADHPXGNI-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 2.13, HBA 7, HBD 1, PSA 83.73, QED 0.83
Compound (SMILES): CCOc1ccc(N2CCN(c3noc([C@H](C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: HRSAPEKZOYYIGR-GJZGRUSLSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.48, ALogP 2.69, HBA 7, HBD 1, PSA 83.73, QED 0.82
Compound (SMILES): CCOc1ccc(N2CCN(c3noc([C@@H](C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: HRSAPEKZOYYIGR-LSDHHAIUSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.48, ALogP 2.69, HBA 7, HBD 1, PSA 83.73, QED 0.82
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(CC)n3)cc2)cc1
InChIKey: KIDNZWCWEXJSCA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(CC)n3)cc2)c(C)c1
InChIKey: YOKSJJIAKOKTLA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 322.41, ALogP 5.06, HBA 4, HBD 0, PSA 48.15, QED 0.64
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)CC2)c(C)c1
InChIKey: MHNDUMDXMGPBQB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.43, ALogP 3.06, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIKey: MCMCBDOVNWSRNM-UAPYVXQJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.55, ALogP 3.78, HBA 6, HBD 2, PSA 107.87, QED 0.42
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccncc2)CC1
InChIKey: QUTSLYJVINTIIL-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: LKLUJAFKWQGZNH-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 424.53, ALogP 3.31, HBA 6, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2cccc(Cl)c2)CC1
InChIKey: HNNOUHLGNDSYMQ-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 457.98, ALogP 4.57, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Cl
InChIKey: BZWBNQLFSDLENC-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 482.99, ALogP 4.44, HBA 6, HBD 2, PSA 107.87, QED 0.38
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1Cl
InChIKey: VXCLLARJZBLHAR-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.176 nM (pChEMBL 9.75)
Descriptors: MW 482.99, ALogP 4.44, HBA 6, HBD 2, PSA 107.87, QED 0.38
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: HGMPUSYAOCCRQP-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 443.51, ALogP 3.75, HBA 6, HBD 2, PSA 113.77, QED 0.47
Compound (SMILES): O=C(CCc1nc2c(c(=O)[nH]1)CCCN2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: RXWZXVGCPOUNQT-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.53, ALogP 2.95, HBA 7, HBD 3, PSA 125.8, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: PAMUWGVDNNJVJY-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.55, ALogP 3.91, HBA 7, HBD 2, PSA 113.77, QED 0.33
Compound (SMILES): O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: TZBJUABBPHUUCL-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 457.53, ALogP 4.14, HBA 6, HBD 2, PSA 113.77, QED 0.43
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: IOMJPRIMVDNEHH-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 475.57, ALogP 4.3, HBA 7, HBD 2, PSA 113.77, QED 0.3
Compound (SMILES): O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: JKUCQWSEJQYAJC-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.6, ALogP 4.69, HBA 7, HBD 2, PSA 113.77, QED 0.21
Compound (SMILES): O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
InChIKey: DJQNMMNQHCULEE-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus (cat.no. 6008289) with 400 nM of NAD for 60 minutes at RT. The assay was then stopped with the above assay buffer containing a 0.6 μM inhibitor and the following detection components: 0.05 μg/mL monoclonal anti-PAR antibody (Trevigen cat.no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat.no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat.no. AS 101M). The assay was incubated for 16 hours at RT in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM.
Measurement: IC50 = 0.187 nM (pChEMBL 9.729999542236328)
Descriptors: MW 479.61, ALogP 4.02, HBA 7, HBD 2, PSA 113.77, QED 0.39
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1
InChIKey: MAJDINHMZAHJEQ-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 441.53, ALogP 4.05, HBA 5, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1
InChIKey: CFKUCYZMLBDUOB-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen (cat.#4676-096-K) and used per manufacturers recommendations.PARP2 biochemical assay was purchased as a kit from BPS (cat.#80552) and used per manufacturers recommendations.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 457.98, ALogP 4.57, HBA 5, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1OC1CCOCC1
InChIKey: WZBIMVSWUWZIHN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 0.5% DMSO by SPR assay
Measurement: Kd = 104000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 235.28, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: SHHTZAIHGFNPTK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaScreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 1, PSA 36.1, QED 0.76