lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: KQSCJZWDLXEZDH-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 by Top Count analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 433.44, ALogP 3.64, HBA 7, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: RMRWXGUDLHYZCL-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 by Top Count analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.45, ALogP 4.52, HBA 7, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: MBWUIIRHOAOLNU-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 3.81, HBA 7, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: QBYMRAMFCKTLGT-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 by Top Count analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494.35, ALogP 4.26, HBA 7, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12
InChIKey: BRUPAVPYJVJQSG-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.34, ALogP 4.8, HBA 7, HBD 1, PSA 99, QED 0.38
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: BOYCMKKNTHYKDC-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.44, ALogP 3.03, HBA 8, HBD 0, PSA 107.28, QED 0.35
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)nc2nn(C)cc12
InChIKey: CHJWVVPHWBGCQC-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 587.23, ALogP 4.55, HBA 8, HBD 0, PSA 107.28, QED 0.25
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccc(F)c(F)c2)C(=O)c2ccc(F)c(F)c2)nc2nn(C)cc12
InChIKey: ADGRDHUYXHCLRB-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.4, ALogP 3.58, HBA 8, HBD 0, PSA 107.28, QED 0.23
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIKey: SOXQZCFEPUSJJH-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.49, ALogP 4.07, HBA 8, HBD 0, PSA 107.28, QED 0.32
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: BVRMDLWLOZEBBY-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 by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.56, ALogP 4.73, HBA 8, HBD 0, PSA 107.28, QED 0.22
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C)cc12
InChIKey: CBIKXNIYOMAPLP-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 by Top Count analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.36, ALogP 1.72, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C(C)C)cc12
InChIKey: FLHSYICCYQGDKC-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 by Top Count analysis
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 367.41, ALogP 2.77, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CC(C)(C)C)cc12
InChIKey: AXPXRNSBQIHZMC-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 by Top Count analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.46, ALogP 3.23, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: PHOWAELZHWRVOO-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 by Top Count analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 429.48, ALogP 3.43, HBA 7, HBD 1, PSA 99, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccccc2)cc1
InChIKey: AGPADCZTLLHBPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.51, ALogP 3.86, HBA 4, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): Cc1ccccc1C1C2CCc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: RZBJOVUTEDIEQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 417.53, ALogP 4.17, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): Cc1cccc(C2C3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: AVIBDSHVTBXTQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 417.53, ALogP 4.17, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): Cc1ccc(C2C3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RHZXDVCKUWPBFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 417.53, ALogP 4.17, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): COc1ccccc1C1C2CCc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: PMHCILARXUGZFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 433.53, ALogP 3.87, HBA 5, HBD 1, PSA 84.99, QED 0.68
Compound (SMILES): COc1cccc(C2C3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SDAWSOMZMUZZGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 433.53, ALogP 3.87, HBA 5, HBD 1, PSA 84.99, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccccc2F)cc1
InChIKey: LKAKGBUKZCZEMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.5, ALogP 4, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2cccc(F)c2)cc1
InChIKey: JQLKYNCPHUMKRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.5, ALogP 4, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccc(F)cc2)cc1
InChIKey: BRJRJWOWPFJJDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.5, ALogP 4, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccccc2Cl)cc1
InChIKey: OSUYLEWFDXTOCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 437.95, ALogP 4.52, HBA 4, HBD 1, PSA 75.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccccc2Br)cc1
InChIKey: XMTCAQKSSUEVTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.4, ALogP 4.62, HBA 4, HBD 1, PSA 75.76, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccc(Br)cc2)cc1
InChIKey: FRIQYXIBHOGFRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 26340 nM (pChEMBL 4.579999923706055)
Descriptors: MW 482.4, ALogP 4.62, HBA 4, HBD 1, PSA 75.76, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2cccc(O)c2)cc1
InChIKey: GPJAJRBERGQWNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 419.51, ALogP 3.57, HBA 5, HBD 2, PSA 95.99, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MYBJIOJLCOWPHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 471.5, ALogP 4.88, HBA 4, HBD 1, PSA 75.76, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2ccc(Cl)cc2Cl)cc1
InChIKey: OBCQWDFPUVZYCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 32260 nM (pChEMBL 4.489999771118164)
Descriptors: MW 472.4, ALogP 5.17, HBA 4, HBD 1, PSA 75.76, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CCC3C2c2c(F)cccc2Cl)cc1
InChIKey: PBMXZEUWTFELHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455.94, ALogP 4.65, HBA 4, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): Cc1ccccc1C1C2COc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: SCYUPMFTYFIJTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.51, ALogP 3.62, HBA 5, HBD 1, PSA 84.99, QED 0.7
Compound (SMILES): COc1ccccc1C1C2COc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: OCQMWZOKFRUMPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.51, ALogP 3.32, HBA 6, HBD 1, PSA 94.22, QED 0.68
Compound (SMILES): COc1ccc(C2C3COc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VOHLZLMXJGAAHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 435.51, ALogP 3.32, HBA 6, HBD 1, PSA 94.22, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2ccccc2F)cc1
InChIKey: JBSZPTGLEKOQIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.47, ALogP 3.45, HBA 5, HBD 1, PSA 84.99, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2ccccc2Cl)cc1
InChIKey: IXKTZYSXGKMTDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.92, ALogP 3.96, HBA 5, HBD 1, PSA 84.99, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2ccc(Cl)cc2)cc1
InChIKey: BNQPICHOIGSHMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.92, ALogP 3.96, HBA 5, HBD 1, PSA 84.99, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2ccccc2Br)cc1
InChIKey: NPINLLGVZGUOIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.38, ALogP 4.07, HBA 5, HBD 1, PSA 84.99, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2ccc(Br)cc2)cc1
InChIKey: SIOJZUUTFJAOTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 484.38, ALogP 4.07, HBA 5, HBD 1, PSA 84.99, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2ccc(Cl)cc2Cl)cc1
InChIKey: WNHWHFHOTYLCBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 474.37, ALogP 4.62, HBA 5, HBD 1, PSA 84.99, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OCC3C2c2c(F)cccc2Cl)cc1
InChIKey: AVFSLFVPCVAWQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by ELISA
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 457.91, ALogP 4.1, HBA 5, HBD 1, PSA 84.99, QED 0.64
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NCc1ccc(F)cc1
InChIKey: SOGLPIIKWBDCKW-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 377.42, ALogP 3.28, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NCc1cccc(F)c1
InChIKey: SFQIFVQWMFFHDI-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 377.42, ALogP 3.28, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: DCMSXKBDBWMEHS-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.43, ALogP 3.47, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CCc1c(C)nc2c3cccnc3nn2c1C
InChIKey: CUQQBFMYMMMOOD-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 375.43, ALogP 3.47, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: DVUUIGQZUNCGSM-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 389.46, ALogP 3.15, HBA 6, HBD 1, PSA 81.41, QED 0.55
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: QWICXMPYKJTDMV-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.4, ALogP 4.48, HBA 5, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: IHIMZEBMCPKTGI-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 403.44, ALogP 3.25, HBA 7, HBD 1, PSA 98.48, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
InChIKey: RKBKSBWJKXNNQO-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.46, ALogP 3.42, HBA 6, HBD 2, PSA 101.28, QED 0.53
Compound (SMILES): Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1
InChIKey: GOFXWTVKPWJNGD-UWJYYQICSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 hrs followed by replacement of fresh medium containing compounds and measured after 3 days by ELISA
Measurement: EC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 532.07, ALogP 2.97, HBA 8, HBD 2, PSA 125.93, QED 0.52
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc([N+](=O)[O-])cc3)ccc2n1
InChIKey: OINKATJNOAYBEF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Binding affinity to Leishmania major DHFR
Measurement: Kd = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.32, ALogP 2.31, HBA 7, HBD 3, PSA 132.99, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(NCCn3c(C(F)(F)F)nc4cc(Cl)c(Cl)cc43)ccc2n1
InChIKey: IVBAHQCIRPVTSZ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Binding affinity to Leishmania major pteridine reductase 1
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.26, ALogP 4.58, HBA 7, HBD 3, PSA 107.67, QED 0.42
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccccc3)nn2)c2ccccc12
InChIKey: JNNPDYMRWFDTIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.84, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2ccccc12
InChIKey: MPHFLMPWZUFVLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 59680 nM (pChEMBL 4.21999979019165)
Descriptors: MW 400.87, ALogP 4.5, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc12
InChIKey: WVVHZEXMIBRDPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 88100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.87, ALogP 4.5, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2ccc(Cl)cc12
InChIKey: YQGJNNLZZOJGGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 435.31, ALogP 5.15, HBA 5, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)c2ccc(Cl)cc12
InChIKey: POYWAKKROQVCMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 445.87, ALogP 4.4, HBA 7, HBD 0, PSA 95.85, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2Cc1cn(Cc2ccccc2)nn1
InChIKey: DOAAXNWTXPRRIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 3.85, HBA 6, HBD 0, PSA 61.94, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: JNLXCPCVQJMBHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 430.9, ALogP 4.5, HBA 6, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccccc3)nn2)c2ccc(Br)cc12
InChIKey: FQXJEUSGYRUXNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 445.32, ALogP 4.61, HBA 5, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2ccc(Br)cc12
InChIKey: LQVAKMSVJJXOIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 479.77, ALogP 5.26, HBA 5, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)c2ccc(Br)cc12
InChIKey: YARDGWXRGOVQES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 490.32, ALogP 4.51, HBA 7, HBD 0, PSA 95.85, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1ccccc1n2Cc1cn(Cc2ccccc2)nn1
InChIKey: KHEZYAYLTOXOIU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.15, HBA 5, HBD 0, PSA 52.71, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1ccccc1n2Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: XCFCTDRCHLMUSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 87170 nM (pChEMBL 4.059999942779541)
Descriptors: MW 414.9, ALogP 4.8, HBA 5, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccccc3)nn2)c2c(F)cccc12
InChIKey: VPVAZTWQQAHCKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 3.98, HBA 5, HBD 0, PSA 52.71, QED 0.44
Compound (SMILES): O=c1c2ccccc2n(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2c(F)cccc12
InChIKey: GLUQBWYAXCIVDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 418.86, ALogP 4.64, HBA 5, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-KAVGSWPWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 catalytic domain (unknown origin) expressed in bacteria using Ub-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 32560 nM (pChEMBL 4.489999771118164)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC(O)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: BCDOATJLGCTQBE-KAVGSWPWSA-N
Target: Ubl carboxyl-terminal hydrolase 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UMW8
Assay: Inhibition of recombinant human USP18 (16 to 372 aa) expressed in Sf9 cells using ISG15-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 380.36, ALogP 3.69, HBA 6, HBD 1, PSA 123.58, QED 0.49
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIKey: DVQJAIOBMGYWCL-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.53, ALogP 2.05, HBA 7, HBD 2, PSA 113.52, QED 0.72
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NCCO)cc2)n1
InChIKey: YAXRRKMRIXNADF-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 449.53, ALogP 1.03, HBA 8, HBD 3, PSA 133.75, QED 0.57
Compound (SMILES): CC(=O)c1sc(Nc2ccc(Br)cc2)nc1C
InChIKey: OPNHBAJPHILCSX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.2, ALogP 4.16, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1C
InChIKey: HROPTTAKICFLBX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.42, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C
InChIKey: ZVUZSGNCPYAXRU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 260.36, ALogP 4.01, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C
InChIKey: OHIDHTHLGHGLTI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 3.85, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C
InChIKey: KMMAFOMEQVAUIA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.75, ALogP 5.07, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CC(=O)c1sc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1C
InChIKey: QCTSXJBPQDIGAI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.2, ALogP 5.18, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C
InChIKey: CELUMPGHYUOWHA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 282.37, ALogP 4.55, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CC(=O)c1sc(Nc2ccc3cc4ccccc4cc3c2)nc1C
InChIKey: WJJLWCJQTNHVMW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 5.7, HBA 4, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C
InChIKey: IWEMHJDTRHIURH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 3.99, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C
InChIKey: VHAQLNSHWIIJOQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.82, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
InChIKey: VBQVKUHJUMOCDV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.81, ALogP 4.33, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1C
InChIKey: USSOVWRHDNFMDO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 4.53, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1N
InChIKey: XMJSPTWOWMHICV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 3.26, HBA 6, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1N
InChIKey: JJSWICVPPHRWGY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.76, ALogP 4.32, HBA 6, HBD 2, PSA 77.24, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1NC(=O)C1CC1
InChIKey: VRVDTLRDHZLCES-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 4.03, HBA 6, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1NC(=O)C1CC1
InChIKey: YFCXOVAJMCTTRJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.84, ALogP 5.08, HBA 6, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1NC(=O)c1ccccc1
InChIKey: ZOTSBMYVOYXAMI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 4.93, HBA 6, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1NC(=O)c1ccccc1
InChIKey: NCGMXHGXYISACR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.87, ALogP 5.99, HBA 6, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C1CC1
InChIKey: AAZJXJGCVDWRDI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 4.56, HBA 5, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C1CC1
InChIKey: HLKROJZUDPXUAB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 4.39, HBA 5, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C1CC1
InChIKey: LXLVAHKTXQHDEM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.84, ALogP 4.9, HBA 5, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C(C)(C)C
InChIKey: YCXOBSINVSWEQJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.47, ALogP 4.98, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C(C)(C)C
InChIKey: FPYODRNFNAOFSL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 4.81, HBA 5, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C(C)(C)C
InChIKey: UZPDPOIWEKTKDG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.89, ALogP 5.32, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1-c1ccccc1
InChIKey: YULBNUVCGBOOJJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 5.35, HBA 5, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1-c1ccccc1
InChIKey: DOWQEUCYWDRJLN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 5.18, HBA 5, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1-c1ccccc1
InChIKey: CVZNJBZNWNMDTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.88, ALogP 5.69, HBA 5, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: WPJDKZJWTYWGAV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 4.73, HBA 5, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OC)cc2)nc1-c1ccccc1
InChIKey: QQYJJKXLQUMAKQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 4.74, HBA 6, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: BIZNNXHCRZFEHT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 5.38, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccccc1
InChIKey: DUMQMUCWGSBION-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.4, ALogP 5.75, HBA 5, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(C(C)(C)C)cc2)nc1-c1ccccc1
InChIKey: FDKXKQZLPPIBGR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.51, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: DCLXNMOVGKKQOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.85, ALogP 6.4, HBA 5, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1-c1ccccc1
InChIKey: DOAALZJBBQQLPD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.3, ALogP 6.51, HBA 5, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1
InChIKey: QXSZJBFYFCHXKR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.3, ALogP 6.04, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccccc1
InChIKey: OIDCVHMVRRXMNX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.3, ALogP 6.04, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Br)cc2C)nc1-c1ccccc1
InChIKey: SMJUMJOBGNFOOC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.33, ALogP 5.8, HBA 5, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccccc1
InChIKey: KMUUQZNYKBEQFC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 5.22, HBA 5, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIKey: FZMIJBQKAFGBFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 4.46, HBA 7, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3c(c2)CCCC3)nc1-c1ccccc1
InChIKey: VBCUOQGWXNLYOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.5, ALogP 5.61, HBA 5, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: RBKJPYFXMQUXJF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 5.88, HBA 5, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc3cc4ccccc4cc3c2)nc1-c1ccccc1
InChIKey: VVFPMSGAVCJOLF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 7.04, HBA 5, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2)nc1-c1ccccc1
InChIKey: KJDFKWJLPZYKPL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 6.4, HBA 5, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3cccc(OC)c3)cc2)nc1-c1ccccc1
InChIKey: LEYREXGYRGYPTP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 6.41, HBA 6, HBD 1, PSA 60.45, QED 0.34
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3ccccc3)cc2F)nc1-c1ccccc1
InChIKey: GFZSZEVHNLIZIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 6.54, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1
InChIKey: FJFKDCKGDMVTEU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 6.55, HBA 6, HBD 1, PSA 60.45, QED 0.33
Compound (SMILES): CCOC(=O)c1sc(Nc2c(F)cc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1
InChIKey: XGHPILKTRRHOFN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.51, ALogP 6.68, HBA 6, HBD 1, PSA 60.45, QED 0.31
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(Oc3ccccc3)c(Cl)c2)nc1-c1ccccc1
InChIKey: NWKNOGMCOGMECI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.95, ALogP 7.18, HBA 6, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OCc3ccccc3)c(Cl)c2)nc1-c1ccccc1
InChIKey: XCVKUQLYFARBGC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.97, ALogP 6.96, HBA 6, HBD 1, PSA 60.45, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)nc1-c1ccccc1
InChIKey: PVWTUKJBAPVRPM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.41, ALogP 7.76, HBA 6, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): O=C(Cn1cncn1)c1ccc(-c2ccccc2)cc1
InChIKey: FKULIXGXFMDTPC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 263.3, ALogP 2.83, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NCCN(C)C)cc2)n1
InChIKey: WSQASKQHPDRTHP-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.6, ALogP 1.6, HBA 8, HBD 2, PSA 116.76, QED 0.59