lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCO[C@H]3CCC[C@H]32)cc1
InChIKey: HPUVMDIYWQAVAY-ZCCUTQAASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.74, ALogP 4, HBA 7, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3CCC[C@H]32)cc1
InChIKey: YZFGBDMLPWMELO-RVARMHLQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.77, ALogP 5.01, HBA 6, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCO[C@H]3COC[C@H]32)cc1
InChIKey: KGSSSPQUCHAWSO-KLMIGJKJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 576.71, ALogP 2.84, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]3C2)cc1
InChIKey: POMHDTPHPJIHMA-SITCREHQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 576.71, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: NUWMLVHSFCJAQZ-UIPNDDLNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 561.7, ALogP 2.77, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1
InChIKey: CSJDFFYRCHBBOC-AJIIGFCHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 576.71, ALogP 2.68, HBA 8, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1
InChIKey: SHIKXKJXWQEZOU-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.52, ALogP 5.41, HBA 4, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: UCWMNGBEQGZJKF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B assessed as inhibition of ethidium bromide efflux dose response curve based fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.53, ALogP 5.56, HBA 4, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccccc1
InChIKey: NCGWFLVWRSAZPK-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.53, ALogP 5.71, HBA 3, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC
InChIKey: ZURYXKJPYBCOQQ-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.54, ALogP 5.81, HBA 4, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(Cl)c(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: UKCJSYABFAKHMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.01, ALogP 7.45, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: DWTYHCYVKJONSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.95, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): CC(C)N1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIKey: IPHOWNGWSDCVGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.91, ALogP 5.65, HBA 3, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC3CC3)C4=O)c2)ccc1Cl
InChIKey: KVJSUTHOTPIBKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.92, ALogP 5.65, HBA 3, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCC3)C4=O)c2)ccc1Cl
InChIKey: JLNCSHRPBPSZBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.92, ALogP 5.79, HBA 3, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): CC(C)CN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIKey: YZJZFZOHJRZNPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.93, ALogP 5.9, HBA 3, HBD 1, PSA 66.84, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CC3)C4=O)c2)ccc1Cl
InChIKey: GOWMLURUVOXADH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.89, ALogP 5.4, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(c3ccccc3)C4=O)c2)ccc1Cl
InChIKey: WSJJJSYOUXIKQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.92, ALogP 6.44, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCCC3)C4=O)c2)ccc1Cl
InChIKey: IBQPSJPBASPNCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.97, ALogP 6.57, HBA 3, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(C(F)(F)F)cc3)C4=O)c2)ccc1Cl
InChIKey: UWTLBJDYPAUTTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 551.95, ALogP 7.46, HBA 3, HBD 1, PSA 66.84, QED 0.26
Compound (SMILES): CC(C)CCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIKey: IMHMIERAXZPLJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.96, ALogP 6.29, HBA 3, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): CCCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIKey: PPCPRTGTJBOFEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.91, ALogP 5.65, HBA 3, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl
InChIKey: ZQBPXBADOJMCRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.99, ALogP 6.78, HBA 5, HBD 1, PSA 68.53, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)oc4c3)c2)ccc1Cl
InChIKey: RGJRUFROGILIAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.92, ALogP 6.31, HBA 5, HBD 1, PSA 81.67, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CCN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: OAQBFIUKZFPSMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK-293 cells assessed as thallium flux through GIRK channels
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.97, ALogP 6.23, HBA 3, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: CFEDAZXZOVUWKS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.44, ALogP 4.68, HBA 2, HBD 1, PSA 53.17, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: SEPCVAOGFXESFI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.43, ALogP 4.82, HBA 2, HBD 1, PSA 53.17, QED 0.4
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: NBWOPUCRMDNZJI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 0, PSA 42.31, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: OXEHPUVTSXWYIV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 390.53, ALogP 5.46, HBA 3, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: BVTZDZRXVAOZCK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 0.299 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.64, ALogP 7.02, HBA 3, HBD 0, PSA 42.31, QED 0.16
Compound (SMILES): CCCCN(CC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: QQJPWJDWWSQVRL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 0, PSA 42.31, QED 0.45
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: JYVRTJFHULBGHS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 396.49, ALogP 5.08, HBA 3, HBD 0, PSA 42.31, QED 0.34
Compound (SMILES): CCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: BXDXCLQHRXLCQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.45, ALogP 4.29, HBA 3, HBD 0, PSA 42.31, QED 0.49
Compound (SMILES): CCCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: JWDUEFLRFMKAES-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 0, PSA 42.31, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIKey: XMAMYDHFMQTQMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 382.46, ALogP 4.69, HBA 3, HBD 0, PSA 42.31, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccc(F)cc12
InChIKey: LNWFTUMYHCQEKY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.46, ALogP 4.82, HBA 3, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)n(C)c2ccccc12
InChIKey: MZOYEODKTQSMMN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.46, ALogP 4.82, HBA 3, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)n(C)c2ccccc12
InChIKey: AYZRYQGEEXLMMV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 464.63, ALogP 7.16, HBA 3, HBD 0, PSA 42.31, QED 0.15
Compound (SMILES): CN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(F)cc2)n(C)c2ccccc12
InChIKey: MLCVCXVSSRUHRR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.45, ALogP 4.83, HBA 3, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc12
InChIKey: LPXSAPLUDNTXOW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 407.47, ALogP 4.58, HBA 5, HBD 0, PSA 85.45, QED 0.24
Compound (SMILES): CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XYMQLACGAYNBRX-KHXABJNDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 565.75, ALogP 7.36, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XYMQLACGAYNBRX-PNXYMTDXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.75, ALogP 7.36, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CN(C#N)N(C)C(=O)CNC(=O)OCc1ccccc1
InChIKey: ARKFDHGHDFNOKH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 276.3, ALogP 0.7, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: VBSLEKWOYZVSCO-NSHDSACASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.32, ALogP 1.09, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UTUSRLWZFBUDAM-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 318.38, ALogP 1.72, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: CGVNEHLIQQXEPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.52, ALogP 5.01, HBA 6, HBD 0, PSA 85.45, QED 0.29
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: XACMNRBVWCIPLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.57, ALogP 4.79, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2
InChIKey: VEEUYGGNXIZQMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.57, ALogP 4.79, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: CZWCAVOCGLPUTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.54, ALogP 4.04, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(CCc3noc4cc(C5CCCCC5)ccc34)CC2)cc1
InChIKey: ATASLUKKLHOVPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.58, ALogP 6.72, HBA 3, HBD 0, PSA 29.27, QED 0.46
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(F)cc2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: GAALVBXZLIDHQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 418.51, ALogP 5.24, HBA 4, HBD 0, PSA 42.31, QED 0.51
Compound (SMILES): O=C(CCC1CCN(Cc2ccc(O)cc2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: BBXSIHLAWFYROK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 416.52, ALogP 4.81, HBA 5, HBD 1, PSA 62.54, QED 0.59
Compound (SMILES): O=C(CCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1cc2c3c(ccn3C(=O)CC2)c1
InChIKey: OFJBQIDHQDBFPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.52, ALogP 5.01, HBA 6, HBD 0, PSA 85.45, QED 0.29
Compound (SMILES): COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(c32)O[C@H](c2cc(O)c(OC)c(O)c2)[C@@H](O)C4)ccc1O
InChIKey: GWDMTADRTCKKKV-ZXWJAXLNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha after 1 hr by ELISA
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 496.47, ALogP 3, HBA 10, HBD 5, PSA 155.14, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: ARWSHTCIMVGBCQ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.46, ALogP 2.37, HBA 7, HBD 2, PSA 127.39, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: KFTMZNIURYIOKI-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 467.56, ALogP 3.79, HBA 8, HBD 2, PSA 127.39, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: KQYFHIPAAHRARB-ZFWWWQNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: SCCNQBNFEHNRCO-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.45
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: XWMOCHXKDCBQPV-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 382.42, ALogP 2.02, HBA 6, HBD 2, PSA 105.9, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: JESRGSWARNNMLP-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 331.42, ALogP 1.69, HBA 4, HBD 2, PSA 88.47, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: CLOALCKDNZPWBO-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 317.39, ALogP 2.01, HBA 4, HBD 2, PSA 88.47, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: LRGPAVMYPWWORG-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.48, ALogP 2.05, HBA 7, HBD 2, PSA 127.39, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: MWBPTVRPPPPZPG-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481.58, ALogP 3.47, HBA 8, HBD 2, PSA 127.39, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: BUKNXMUGAFKJMC-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 438.51, ALogP 3.64, HBA 7, HBD 3, PSA 132.94, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: FCAAVWUXVKZIMW-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 423.5, ALogP 3.25, HBA 7, HBD 2, PSA 120.91, QED 0.54
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: YTRUVEXJHJGKRP-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 437.53, ALogP 3.59, HBA 7, HBD 1, PSA 112.12, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: AUPZRAAKTGPDLC-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 452.54, ALogP 3.4, HBA 8, HBD 1, PSA 115.36, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: VQKRNTTUZDCHOZ-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 466.57, ALogP 3.74, HBA 8, HBD 0, PSA 106.57, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cnc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DXGGYSNDZSUEHC-JXOAFFINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 286.68, ALogP -0.91, HBA 8, HBD 3, PSA 113.52, QED 0.61
Compound (SMILES): CSc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AQBXLSVGUYASIQ-FDDDBJFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): CNc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PHVMZWAUIFXZGZ-FDDDBJFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cnc(NCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: DSBRSTIZHWSVMS-IXYNUQLISA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 357.37, ALogP 0.05, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Nc1ncc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JVOJULURLCZUDE-JXOAFFINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DSGZNQAGMVUXBZ-IOSLPCCCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 310.31, ALogP -1.55, HBA 10, HBD 5, PSA 151.57, QED 0.45
Compound (SMILES): CCCNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: TXCCBDUBFNSONH-WOUKDFQISA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 324.34, ALogP -1.16, HBA 10, HBD 5, PSA 151.57, QED 0.46
Compound (SMILES): CSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZLSIRPOPTWVEOT-KQYNXXCUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 313.34, ALogP -1.26, HBA 10, HBD 4, PSA 139.54, QED 0.51
Compound (SMILES): CSc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IOGVHWVOMDFJLR-FDDDBJFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.63
Compound (SMILES): COc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XKOQIEPJKGRSCH-FDDDBJFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.26, ALogP -1.55, HBA 9, HBD 3, PSA 122.75, QED 0.62
Compound (SMILES): CNc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZAUVKPDHXCZFQT-FDDDBJFASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): Nc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DYVQVELSEDDTNR-JXOAFFINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2c(S)nc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: RVNYYPRVPHVMRO-JXOAFFINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.3, ALogP -1.27, HBA 9, HBD 4, PSA 113.52, QED 0.51
Compound (SMILES): CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CZRZPNNAKQLGLZ-IOSLPCCCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.37, ALogP -0.87, HBA 10, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)[C@H](O)[C@@H]1O
InChIKey: XGANFQBJMNBMCZ-DANLAGSESA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of adenosine deaminase
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 282.26, ALogP -1.73, HBA 9, HBD 4, PSA 132.69, QED 0.51
Compound (SMILES): CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
InChIKey: AHEGQNDGYVLQET-GFCCVEGCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 291.4, ALogP 2.52, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): OC[C@H]1O[C@@H](n2nnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: XOUCEKYAMMLQRC-JXOAFFINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of adenosine deaminase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.22, ALogP -2.17, HBA 9, HBD 3, PSA 126.41, QED 0.55
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AJNDEAZTAFKOOO-KQYNXXCUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.34, ALogP -1.26, HBA 10, HBD 4, PSA 139.54, QED 0.4
Compound (SMILES): CCCCCCSc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NYFORUBUBBNVQJ-IDTAVKCVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 0.09, HBA 11, HBD 4, PSA 152.43, QED 0.28
Compound (SMILES): Nc1nc(SCc2ccccc2)nc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IFOVGXCNMQIBPU-SDBHATRESA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.43, ALogP -0.29, HBA 11, HBD 4, PSA 152.43, QED 0.34
Compound (SMILES): CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UZWXAPMSNDKDNK-KQYNXXCUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): O=C(CCl)N1c2ccccc2Sc2ccccc21
InChIKey: NVRFGQJNKQLUPU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, trypanothione disulphide addition
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 275.76, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5ccccc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: HQYNZSUEBKJXEL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 534.46, ALogP 4.21, HBA 6, HBD 2, PSA 80.39, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5ccncc5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: UYBVTIPOQNWOBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479.38, ALogP 4.11, HBA 6, HBD 1, PSA 70.17, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3c(N4CCN(Cc5coc(C(C)C)n5)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: SCAMHRDMXZULEX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 511.42, ALogP 4.83, HBA 7, HBD 1, PSA 83.31, QED 0.4
Compound (SMILES): Brc1cnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2c1N1CCN(Cc2ccncc2)CC1
InChIKey: NHYFIOPAILUTFS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.49, ALogP 3.94, HBA 7, HBD 1, PSA 73.41, QED 0.39
Compound (SMILES): CC(=O)c1cccc(-c2ccc(-c3nc4c(N5CCN(Cc6cc(C)on6)CC5)c(Br)cnc4[nH]3)cc2)c1
InChIKey: YWPBJAFQNSHTDM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 571.48, ALogP 5.88, HBA 7, HBD 1, PSA 91.15, QED 0.25
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(N6CCNCC6)cc5)nc34)CC2)no1
InChIKey: GHWIHPCCWVAHLG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.47, ALogP 3.42, HBA 8, HBD 2, PSA 89.35, QED 0.4
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc34)CC2)no1
InChIKey: DRNKFZMXQOCVNA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.04, ALogP 3.65, HBA 8, HBD 1, PSA 80.56, QED 0.44
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(Cn6cccn6)cc5)nc34)CC2)no1
InChIKey: GJXNCIVQXIAUQN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.43, ALogP 4.25, HBA 8, HBD 1, PSA 91.9, QED 0.35
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(Cn6cccn6)cc5)nc34)CC2)no1
InChIKey: SBFGQMLEZYPNRY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.98, ALogP 4.14, HBA 8, HBD 1, PSA 91.9, QED 0.38
Compound (SMILES): c1ccc(-c2ccc(-c3nc4cccnc4[nH]3)cc2)nc1
InChIKey: FSOUOWBCYIGXPT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1
InChIKey: RVOJQIIUOOLEPR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.41, ALogP 2.32, HBA 6, HBD 1, PSA 93.7, QED 0.74
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIKey: PPOHPGMKFGMFKE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 331.38, ALogP 3.22, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3cc(F)cc(F)c3)c(=O)c3ccccc23)n[nH]1
InChIKey: FULBCSTUNJDMJE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.36, ALogP 3.5, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): Cc1cc(Nc2n[nH]c(=O)c3ccccc23)n[nH]1
InChIKey: QDLIVRGLOOIUNG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 241.25, ALogP 1.7, HBA 4, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: FONGCKPDTLVYQA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.38, ALogP 3.17, HBA 6, HBD 2, PSA 84.83, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: RADYPHHNLDAXRN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.38, ALogP 3.47, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIKey: SYVLQSPSGXPACG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.38, ALogP 3.47, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: AIHXCSFEMCZERD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.46, ALogP 4.46, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: BMWVNQUIZMDGSJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 335.34, ALogP 3.3, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(Nc3cc[nH]n3)c3ccccc3c2=O)cc1
InChIKey: CYIVQMRMONWPKP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.16, HBA 5, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): O=c1c2ccccc2c(Nc2n[nH]c3ccccc23)nn1-c1ccccc1
InChIKey: SGLUSJNGNVRYHM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.39, ALogP 4.01, HBA 5, HBD 2, PSA 75.6, QED 0.51
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: AQQWXMKDEBTQIT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.37, ALogP 3.36, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: LFCPSKGFPCUNRQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.47, ALogP 2.62, HBA 7, HBD 2, PSA 109.74, QED 0.52
Compound (SMILES): COc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: QHRVQKRZPPKELL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): COc1cccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIKey: JZXZMZSAVCZTFQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: JRBMAZMBQUFLGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.43, ALogP 3.18, HBA 6, HBD 3, PSA 104.7, QED 0.49
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccncc3)c(=O)c3ccccc23)n[nH]1
InChIKey: CJFBBEOLBIMHEX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 332.37, ALogP 2.61, HBA 6, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3cccnc3)c(=O)c3ccccc23)n[nH]1
InChIKey: NFSIWQPFIWGRHX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.37, ALogP 2.61, HBA 6, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: HIQIMBYLAJXNOK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.38, ALogP 3.13, HBA 7, HBD 2, PSA 118.74, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: NCMYFWCPWPQBIF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 389.42, ALogP 3.06, HBA 7, HBD 2, PSA 101.9, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIKey: BAQTWRIYOIQOLT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.42, ALogP 3.06, HBA 7, HBD 2, PSA 101.9, QED 0.49
Compound (SMILES): Cc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: GYEHAWHVTQCLGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.39, ALogP 4.07, HBA 6, HBD 2, PSA 92.67, QED 0.47
Compound (SMILES): Cc1cc(Nc2nn(Cc3csc(C)n3)c(=O)c3ccccc23)n[nH]1
InChIKey: NXDNERZXWCKICJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.42, ALogP 2.98, HBA 7, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): Cc1cc(Nc2nn(C)c(=O)c3ccccc23)n[nH]1
InChIKey: JFPKFCDTLPRIHM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 255.28, ALogP 1.71, HBA 5, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3ccccc23)n[nH]1
InChIKey: RWGFZZRNLKELRN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 283.34, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): Cc1cc(Nc2nn(CC(C)C)c(=O)c3ccccc23)n[nH]1
InChIKey: SNLGNBKBVNOLQN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 297.36, ALogP 2.83, HBA 5, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Cn2nc(Nc3cc[nH]n3)c3ccccc3c2=O)cc1
InChIKey: MOWOODVZLKWUAO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.4, ALogP 2.87, HBA 6, HBD 3, PSA 104.7, QED 0.5