lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: XSJUVNKSTVZGGZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.49, ALogP 2.36, HBA 6, HBD 0, PSA 89.98, QED 0.7
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: MVTRKATTWSOWRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.78, ALogP 7.94, HBA 4, HBD 1, PSA 69.12, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: ZBQRPVYKKFQYEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.79, ALogP 7.93, HBA 4, HBD 1, PSA 69.12, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: VRYKHTZYQIFBKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.34, ALogP 7.28, HBA 4, HBD 1, PSA 69.12, QED 0.34
Compound (SMILES): CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: IUVWYQRMCLECAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.31, ALogP 6, HBA 5, HBD 2, PSA 89.35, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)NO)c(C)c1
InChIKey: ITHRXJHJBAWJPC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Ex vivo inhibition of human HDAC3 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCCCC(=O)NO)c1
InChIKey: KDJKXTVCMCRERB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Ex vivo inhibition of human HDAC3 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCCC(=O)NO
InChIKey: XTVDLARVBFOJBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 11614 nM (pChEMBL 4.929999828338623)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)NO)cc1C
InChIKey: SYCMLNJYYUSBNQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Ex vivo inhibition of human HDAC3 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCCC(=O)NO)c1
InChIKey: PUNQWCKAEICRST-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Ex vivo inhibition of human HDAC3 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CC(c1ccncc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: MDTGYTUAMOVSAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cc1ccnc(C(C)c2c(CCN(C)C)sc3ccccc23)c1
InChIKey: HFLPUFFCCFMOMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccc(C(C)c2c(CCN(C)C)sc3ccccc23)n1
InChIKey: VVIWSBGDDVESJJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): CC(c1cccc(F)n1)c1c(CCN(C)C)sc2ccccc12
InChIKey: WIKAXVDAJYMGCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: KJQCJXUDPPZASI-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: SROGIGROUAOOFN-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: IBKQDXXHRSSNHV-SOFYXZRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.31, ALogP 3.21, HBA 5, HBD 2, PSA 71.69, QED 0.68
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21
InChIKey: YBGVHKWNMWSUMT-FBHDLOMBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 71.69, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccnc21
InChIKey: IOUIHCWMVAPKAD-RZNTYIFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 308.29, ALogP 2.6, HBA 6, HBD 2, PSA 84.58, QED 0.68
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)ccnc21
InChIKey: HGOMTYLJLJSWLU-OCKHKDLRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.39, ALogP 4.27, HBA 6, HBD 2, PSA 84.58, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GQMYXUSHBXLGED-SJHCENCUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.44, ALogP -3.45, HBA 9, HBD 6, PSA 196.48, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: LVTDYTBCBYJNAP-YHMTXAQFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.43, ALogP -3.35, HBA 9, HBD 6, PSA 213.55, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXNZJJJMUZHRHM-QYZNXDDNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 574.58, ALogP -5.62, HBA 14, HBD 9, PSA 275.63, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXNZJJJMUZHRHM-YVSFIXKFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 574.58, ALogP -5.62, HBA 14, HBD 9, PSA 275.63, QED 0.13
Compound (SMILES): N#Cc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: KGVFUTVFZWTLLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.59, ALogP 3.84, HBA 9, HBD 1, PSA 98.27, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: DDMRQLQHDIEXGM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 509.57, ALogP 3.87, HBA 10, HBD 1, PSA 117.62, QED 0.19
Compound (SMILES): CC(=O)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: VYVBRJDWKMPJAX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 3.65, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): CCC(=O)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: SSOREJZXANZCSA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.56, ALogP 4.04, HBA 6, HBD 1, PSA 65.77, QED 0.42
Compound (SMILES): C[C@H]1CC[C@@H](Oc2c(F)cc(CNC(=O)[C@@H]3CCCN3)cc2F)CC1
InChIKey: NLCMINSUEGCGSP-QEORTHHSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.43, ALogP 3.29, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1cc(OCC2CCCCC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIKey: XVMROVYEPAQHAE-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.46, ALogP 3.16, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: XDCFQQQOUUDJQN-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.37, ALogP 3.14, HBA 3, HBD 2, PSA 90.19, QED 0.74
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1nccs1
InChIKey: PMORCTNLMCISSW-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1F)c1nccs1
InChIKey: QCDCIOIHSPGEJE-OVCLIPMQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: JPOSZEKFNLCUKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=S(=O)(NCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: GHLXURDUKGBINJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 434.44, ALogP 0.99, HBA 6, HBD 2, PSA 110.8, QED 0.63
Compound (SMILES): O=S(=O)(NCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: PWGUCNUXQHYXPI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.47, ALogP 1.38, HBA 6, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: VKISUPQZQYQECK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.5, ALogP 1.77, HBA 6, HBD 2, PSA 110.8, QED 0.55
Compound (SMILES): CC(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: MEJPFDSDXIJBSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 481.38, ALogP 7.66, HBA 4, HBD 1, PSA 72.2, QED 0.3
Compound (SMILES): CN(C)C(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: RADADMMYMVJCPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 510.42, ALogP 7.79, HBA 4, HBD 1, PSA 75.44, QED 0.28
Compound (SMILES): CNCC(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: REQGHDPBBUSDDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 510.42, ALogP 6.86, HBA 5, HBD 2, PSA 84.23, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
InChIKey: IHZVMHQKEHIAEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 497.38, ALogP 6.63, HBA 5, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): C[C@@H](c1ncccc1F)c1c(CCN(C)C)sc2ccccc12
InChIKey: GETROLYXSDDSDH-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C[C@@H](c1ncccc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIKey: KCSVGYHUQTUHTM-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.91, ALogP 5.21, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(F)cn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: ZQADELCMZHYIPT-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1ccc(C(C)c2c(CCN(C)C)sc3ccccc23)cn1
InChIKey: BVRYNXDISKCAFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1ccc(C(C)c2c(CCN(C)C)sc3ccccc23)cn1
InChIKey: BHMPPLVSPUZBNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: HOUUGSUKNBXWNT-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)ccc3C2=O)c2c(-c3ccccc3)ccnc21
InChIKey: ZCVNAABGRHZZCS-JAIQZWGSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.39, ALogP 4.56, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1
InChIKey: KXMYPFPNGHXRLC-BKUYFWCQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 439.47, ALogP 4.26, HBA 6, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): CN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1
InChIKey: PGXJHBPGPCVGNZ-MOSHPQCFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.51, ALogP 3.2, HBA 7, HBD 1, PSA 87.9, QED 0.62
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ccnc21
InChIKey: KZQWIVWSZFQHSK-HAHDFKILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.51, ALogP 4.03, HBA 7, HBD 1, PSA 93.89, QED 0.44
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: LOAPLXPIJMQWJM-BDHVOXNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 562.62, ALogP 0.2, HBA 13, HBD 2, PSA 186.62, QED 0.16
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LOAPLXPIJMQWJM-CTWRKMMKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 562.62, ALogP 0.2, HBA 13, HBD 2, PSA 186.62, QED 0.16
Compound (SMILES): COC(=O)[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: OIQAJNNJZXAFPY-CWVBCOCOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 548.59, ALogP -0.19, HBA 13, HBD 2, PSA 186.62, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](SNCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QHBKLUUOXQAXFY-MEVVGGRJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 850.87, ALogP -0.27, HBA 21, HBD 2, PSA 283.98, QED 0.09
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QHBKLUUOXQAXFY-MKBWQVEESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 850.87, ALogP -0.27, HBA 21, HBD 2, PSA 283.98, QED 0.09
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NINWXMVJOLDJPK-BDHVOXNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 594.62, ALogP -1.12, HBA 13, HBD 2, PSA 220.76, QED 0.23
Compound (SMILES): O=C(C1CCCC1)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: LPJPACLARPRNJT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 500.62, ALogP 4.83, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: XPGPALDGXQWXEU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 508.6, ALogP 4.95, HBA 6, HBD 1, PSA 65.77, QED 0.32
Compound (SMILES): Cn1cccc1C(=O)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: DXEPRYMIMRYMRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 511.61, ALogP 4.29, HBA 7, HBD 1, PSA 70.7, QED 0.33
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl
InChIKey: APHADGNZJGOQKN-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.57, ALogP 5.35, HBA 2, HBD 3, PSA 78.97, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1ccc(F)cc1)c1nnn[nH]1)c1ccc2ccccc2c1
InChIKey: NSKKJKJEHGOOFN-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.38, ALogP 3.21, HBA 4, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)c1nnn[nH]1)c1ccc2ccccc2c1
InChIKey: DBRCZHBYEHAPJF-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.39, ALogP 4.09, HBA 4, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): C/C(=N\OC(=O)C1CCCCC1)c1nccs1
InChIKey: RRXZTDHBRAEGPA-NTEUORMPSA-N
Target: Serine hydrolase RBBP9 (SINGLE PROTEIN), Homo sapiens
UniProt: O75884
Assay: Displacement of fluorophosphate-rhodamine from RBBP9 transfected in human HEK293T cells proteomes after 30 mins by SDS-PAGE gel fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 252.34, ALogP 2.99, HBA 5, HBD 0, PSA 51.55, QED 0.47
Compound (SMILES): COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
InChIKey: XPJOSLKXXOAVEN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.3, ALogP 2.68, HBA 5, HBD 0, PSA 64.96, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: YRYMOQJJPIZJFQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.52, ALogP 2.16, HBA 6, HBD 2, PSA 110.8, QED 0.51
Compound (SMILES): O=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: WBDKGYJGOVJXCO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.55, ALogP 2.55, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](NS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: STNNXSAIRWJEPA-HDJSIYSDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.53, ALogP 2.3, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: STNNXSAIRWJEPA-OKILXGFUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 488.53, ALogP 2.3, HBA 6, HBD 2, PSA 110.8, QED 0.65
Compound (SMILES): CC(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
InChIKey: AEZJZQUQSSELMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.35, ALogP 6.24, HBA 5, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CC(=O)Nc1c(C(=O)C(C)(C)O)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: ZQEMOUWUUOCOCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.35, ALogP 6.38, HBA 5, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
InChIKey: NLFVFVQFPLEKDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.35, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cc2ccc(OC)cc2)CC3)n1
InChIKey: XTEXFYJKENTXMP-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.55, ALogP 5.71, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): CN(C)c1c(-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)cnn1Cc1ccccc1
InChIKey: SZNPQONVZOSPLO-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.51, ALogP 3.17, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3c[nH]nc3C3CCCOC3)n2)CC1
InChIKey: SCIILXOOXBQBFM-KAOCOCSGSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.43, ALogP 2.48, HBA 6, HBD 3, PSA 95.95, QED 0.79
Compound (SMILES): CN(C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: QHYSKDAWIUFROA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 5.61, HBA 5, HBD 4, PSA 110.35, QED 0.24
Compound (SMILES): COc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: VDXIBLBHDRKGBK-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): C[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12
InChIKey: KLFVGKSTNOVPOR-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C[C@H](c1cccnc1Cl)c1c(CCN(C)C)sc2ccccc12
InChIKey: FHUODQKGUFFZJE-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.91, ALogP 5.21, HBA 3, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CC(c1nccs1)c1c(CCN(C)C)sc2ccccc12
InChIKey: OVTUKEYYZWXZMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.49, ALogP 4.61, HBA 4, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C[C@@H](c1cscn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: GUNAZEDORZMWRN-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.49, ALogP 4.61, HBA 4, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): C[C@@H](c1cncs1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KEDAYBZXXNOGOP-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.49, ALogP 4.61, HBA 4, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIKey: CFYIBWFGBQGKRX-JCMHNJIXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.54, ALogP 2.97, HBA 8, HBD 1, PSA 97.13, QED 0.57
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CC5CCC(C4)O5)cc3)ccnc21
InChIKey: WPNCPKGXCPBKKQ-MXAYSNPKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.55, ALogP 4.57, HBA 7, HBD 1, PSA 93.89, QED 0.41
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21
InChIKey: DQBWVSRNMDACJQ-CFRMEGHHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.58, ALogP 3.5, HBA 8, HBD 1, PSA 97.13, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: NZOKOFZKUJDFLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as tau phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.82, ALogP 5.53, HBA 2, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NINWXMVJOLDJPK-CTWRKMMKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 594.62, ALogP -1.12, HBA 13, HBD 2, PSA 220.76, QED 0.23
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: SBWLVGFDJPYPAL-CWVBCOCOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 580.59, ALogP -1.51, HBA 13, HBD 2, PSA 220.76, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GBEVGRPYGUOPQM-MEVVGGRJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 882.87, ALogP -1.58, HBA 21, HBD 2, PSA 318.12, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GBEVGRPYGUOPQM-MKBWQVEESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 882.87, ALogP -1.58, HBA 21, HBD 2, PSA 318.12, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXAONDRXXSHKIC-RGDJUOJXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.47, ALogP -3.4, HBA 9, HBD 6, PSA 196.48, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXAONDRXXSHKIC-HTOAHKCRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.47, ALogP -3.4, HBA 9, HBD 6, PSA 196.48, QED 0.26
Compound (SMILES): O=C(c1cccnc1)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: YQIPFEIQIMLPOP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 509.59, ALogP 4.34, HBA 7, HBD 1, PSA 78.66, QED 0.33
Compound (SMILES): O=C(c1ccccn1)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1
InChIKey: UEKRYBQQGQXNOW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 509.59, ALogP 4.34, HBA 7, HBD 1, PSA 78.66, QED 0.33
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3ccccc3)c2n1C
InChIKey: ZSJZRGXQTCYCKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.58, ALogP 2.99, HBA 8, HBD 1, PSA 92.07, QED 0.42
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ncccn4)CC3)nnc(-c3cccc(Cl)c3)c2n1C
InChIKey: NTTHGUAFUATIQR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Displacement of [methyl-3H]rolipram from PDE4D4 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 505.03, ALogP 3.65, HBA 8, HBD 1, PSA 92.07, QED 0.38
Compound (SMILES): O=C(N[C@H](CC#Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1
InChIKey: IIZVJSCXCNYCFJ-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.38, ALogP 3.46, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(N[C@H](CC#Cc1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: SHNQBRZGFPIJRJ-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.37, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(N[C@H](CC#Cc1ccccc1O)C(=O)O)c1ccc2ccccc2c1
InChIKey: JWOVEMHKPOPVIR-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.38, ALogP 3.17, HBA 3, HBD 3, PSA 86.63, QED 0.62
Compound (SMILES): O=C(N[C@H](CC#Cc1cccs1)C(=O)O)c1ccc2ccccc2c1
InChIKey: TURQDMRWRCMMGZ-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 by whole cell assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.41, ALogP 3.53, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccc2c(c1)OCCO2
InChIKey: ZBWKUXSCHRYUKC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.51, ALogP 1.87, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1c(F)cccc1F
InChIKey: LPYDZAPPGTYNGQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.51, ALogP 1.87, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2c(F)cccc2F)C1)c1ccc2c(c1)OCCO2
InChIKey: UUVMQFDPZIBODP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F
InChIKey: GTNGQRRXRAEINQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.48, ALogP 1.48, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): CC(c1c(CCN(C)C)sc2ccccc12)n1ccnc1
InChIKey: MSPFRPWEGPBFTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 299.44, ALogP 3.81, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): C[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1
InChIKey: DJILKXZJMQURGL-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.44, ALogP 3.81, HBA 4, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TXGZJQLMVSIZEI-UQMAOPSPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of inducible nitric oxide synthase in activated macrophages
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.67, ALogP 6.29, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)cc2)CC1
InChIKey: HXANWSROTQADER-JLPGSUDCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.55, ALogP 3.95, HBA 7, HBD 1, PSA 87.9, QED 0.43
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)CC2)CC1
InChIKey: OZSMHSFVPXRVBD-KQWNVCNZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.59, ALogP 2.89, HBA 8, HBD 1, PSA 91.14, QED 0.55
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21
InChIKey: ODKUJMMJYPRCMG-UQQQWYQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.58, ALogP 3.31, HBA 8, HBD 2, PSA 108.13, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1
InChIKey: XMBGTTPRIOAFMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 483.53, ALogP 5.17, HBA 6, HBD 4, PSA 129.72, QED 0.27
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccccc2)n1
InChIKey: HWFDNCQGWFFNHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.51, ALogP 5, HBA 6, HBD 4, PSA 129.72, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)cc1
InChIKey: IKRDVVJQOPUKID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.56, ALogP 5.48, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GPYWALIXQNQCGC-HXNLIRTISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 440.45, ALogP -3.31, HBA 9, HBD 6, PSA 213.55, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: FYFKRJGCDVANBH-OCQBXKAFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 588.61, ALogP -5.58, HBA 14, HBD 9, PSA 275.63, QED 0.12