lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCCCC3
InChIKey: SCWDEGJOTPRQQT-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.44, ALogP 3.9, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: QUOVXGIAQFDLMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.51, ALogP 3.57, HBA 4, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CC(C)CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: RIOGGQLIXYALOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.56, ALogP 4.21, HBA 4, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2
InChIKey: ONOVMGPPBFMPEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.48, ALogP 2.15, HBA 5, HBD 2, PSA 65.56, QED 0.87
Compound (SMILES): COCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: XVVPYEHDUIZLSH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.51, ALogP 2.81, HBA 5, HBD 1, PSA 54.56, QED 0.87
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
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: Binding affinity to 5HT2C receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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: Binding affinity to 5HT2C receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.37, ALogP 3.14, HBA 3, HBD 2, PSA 90.19, QED 0.74
Compound (SMILES): O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccc2ccccc2c1
InChIKey: CHSYLQRPHHWLIY-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.36, ALogP 4.28, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): Cc1ccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: AYMZFPGSRYDLJL-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.39, ALogP 3.57, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)Cc1nnn[nH]1)c1ccc2ccccc2c1
InChIKey: WIXDNONHKDPKCM-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 357.42, ALogP 2.94, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1nccs1
InChIKey: PMORCTNLMCISSW-OVCLIPMQSA-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 = 5700 nM (pChEMBL 5.239999771118164)
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: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1nccs1
InChIKey: UIRLSESROFEEJY-DJKKODMXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.81, ALogP 4.34, HBA 7, HBD 0, PSA 77.58, QED 0.39
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: QWRVEZAHDKBBPK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 424.43, ALogP 1.88, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: JPOSZEKFNLCUKY-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 = 891.3 nM (pChEMBL 6.050000190734863)
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 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 = 22.4 nM (pChEMBL 7.650000095367432)
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 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 = 3850 nM (pChEMBL 5.420000076293945)
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 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 = 7970 nM (pChEMBL 5.099999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.51, ALogP 4.03, HBA 7, HBD 1, PSA 93.89, QED 0.44
Compound (SMILES): NC(=O)c1sc2nc3c(c(/C=C/c4ccco4)c2c1N)CCCCCC3
InChIKey: GAPXEUQVAPEONE-MDZDMXLPSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.47, ALogP 4.4, HBA 5, HBD 2, PSA 95.14, QED 0.72
Compound (SMILES): Cc1ccsc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIKey: JFWUTNVXUNPNJU-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 371.53, ALogP 4.67, HBA 5, HBD 2, PSA 82, QED 0.69
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCCCCC3
InChIKey: XQEJTEUHVLVODP-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.46, ALogP 3.7, HBA 5, HBD 2, PSA 94.89, QED 0.73
Compound (SMILES): Cn1cccc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIKey: UZACPKHFWKSDSU-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 354.48, ALogP 3.64, HBA 5, HBD 2, PSA 86.93, QED 0.74
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccoc4)c2c1N)CCCCCC3
InChIKey: ZQCKXIWNXAGQNH-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.44, ALogP 3.9, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): O=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2
InChIKey: NWXTZVNCIYJDII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 427.61, ALogP 3.65, HBA 5, HBD 1, PSA 48.57, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(OC3CCN(c4ccccc4)CC3)cc2c2c1CSCC2
InChIKey: FSHJFMGSDNUDQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.52, ALogP 4.37, HBA 4, HBD 1, PSA 45.33, QED 0.72
Compound (SMILES): O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2
InChIKey: SEPPFUUHMIHNJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.55, ALogP 4.36, HBA 4, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): O=c1[nH]c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2c2c1CSCC2
InChIKey: KRTTZUJTZCNRDG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.58, ALogP 4.4, HBA 4, HBD 1, PSA 45.33, QED 0.66
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
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 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 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 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 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 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 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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.57, ALogP 5.35, HBA 2, HBD 3, PSA 78.97, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)c1nnn[nH]1)c1ccc2ccccc2c1
InChIKey: ZYHAPUYCNBPQOO-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.39, ALogP 3.07, HBA 4, HBD 2, PSA 83.56, QED 0.58
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 411.39, ALogP 4.09, HBA 4, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): O=C(N[C@H](Cc1cccc(F)c1)C(=O)Nc1nccs1)c1ccc2ccccc2c1
InChIKey: KAVOBALXIUNOCB-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 419.48, ALogP 4.42, HBA 4, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: OCYNVZISVVNRIG-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 414.46, ALogP 2.4, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): C/C(=N\OC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1nccs1
InChIKey: MCLXZIAWCBLLBG-DNTJNYDQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 379.8, ALogP 4.48, HBA 7, HBD 0, PSA 77.58, QED 0.38
Compound (SMILES): C/C(=N\OC(=O)C1CCCCC1)c1nccs1
InChIKey: RRXZTDHBRAEGPA-NTEUORMPSA-N
Target: Serine hydrolase RBBP9 (SINGLE PROTEIN), Homo sapiens
UniProt: O75884
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Retinoblastoma Binding Protein 9 (RBBP9): Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1537, AID1790, AID2299] Panel member name: Panel member description: RBBP9 IC50 Gel-based ABPP Assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
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 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 = 2330 nM (pChEMBL 5.630000114440918)
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: 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 = 3162.3 nM (pChEMBL 5.5)
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 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.58, ALogP 3.5, HBA 8, HBD 1, PSA 97.13, QED 0.53
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4nccs4)c2c1N)CCCCCC3
InChIKey: STLWGGFGWFLNCX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.49, ALogP 3.76, HBA 6, HBD 2, PSA 94.89, QED 0.73
Compound (SMILES): Cc1cccnc1-c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIKey: RAVRWMDEMYOITI-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.49, ALogP 4.01, HBA 5, HBD 2, PSA 94.89, QED 0.72
Compound (SMILES): NC(=O)c1sc2nc3c(c(CCc4ccccc4)c2c1N)CCCCCC3
InChIKey: CGYOGQIVPPSZQL-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.53, ALogP 4.42, HBA 4, HBD 2, PSA 82, QED 0.7
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccc(Cl)o4)c2c1N)CCCCCC3
InChIKey: UECBTYORZJZSFP-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.88, ALogP 4.55, HBA 5, HBD 2, PSA 95.14, QED 0.69
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccc(C(F)(F)F)o4)c2c1N)CCCCCC3
InChIKey: VHLDQURHHUWKSX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.43, ALogP 4.92, HBA 5, HBD 2, PSA 95.14, QED 0.63
Compound (SMILES): CN(C)c1ccc(CCN2CCC(Oc3ccc4[nH]c(=O)c5c(c4c3)CCSC5)CC2)cc1
InChIKey: NWIRJPXLBDDVLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.65, ALogP 4.47, HBA 5, HBD 1, PSA 48.57, QED 0.58
Compound (SMILES): O=c1[nH]c2ccc(OC3CCCNC3)cc2c2c1CSCC2
InChIKey: WLXRQZQAQHWPCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.43, ALogP 2.45, HBA 4, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CN1CCCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIKey: QWPQGUCUHFBKJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.45, ALogP 2.79, HBA 4, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CCN1CCCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIKey: PSMLCFXRXFWWAG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.48, ALogP 3.18, HBA 4, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CCCN1CCCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIKey: AVVYPTYKGGWLGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 358.51, ALogP 3.57, HBA 4, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: NZOKOFZKUJDFLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
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 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 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
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: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.41, ALogP 3.53, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(N[C@H](CCCc1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: ALMHNZJBLAPQMI-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 365.4, ALogP 4.18, HBA 2, HBD 2, PSA 66.4, QED 0.66
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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 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 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.51, ALogP 1.87, HBA 6, HBD 1, PSA 102.01, QED 0.71