lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIKey: ONRNLSDORBCSFL-VQCQRNETSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 0.344 nM (pChEMBL 9.460000038146973)
Descriptors: MW 413.5, ALogP 3.49, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(Cl)cc3)cccc2s1)C1CCCCC1
InChIKey: UDSHPTQPAIYZKQ-WYRQLCSISA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 539.15, ALogP 5.95, HBA 5, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2)n1
InChIKey: VSJYFORLXWWEMB-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 501.52, ALogP 5.31, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: GFFLQYGZLSHKDU-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.98, ALogP 5.82, HBA 6, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QLIFQCWLLNQMKC-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.9, ALogP 4.84, HBA 6, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1
InChIKey: XXKULJAOVBBHHK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 471.95, ALogP 5.58, HBA 6, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccsc3)c2)N=C1N
InChIKey: LNJSOHPMNUFUKA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.43, ALogP 2.84, HBA 5, HBD 1, PSA 71.58, QED 0.79
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccoc3)c2)N=C1N
InChIKey: TWFCSUNZDWGKTE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.36, ALogP 2.37, HBA 5, HBD 1, PSA 84.72, QED 0.8
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cnccn3)c2)N=C1N
InChIKey: RXUACQZGEBHKBX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 344.38, ALogP 1.57, HBA 6, HBD 1, PSA 97.36, QED 0.78
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: CMYIUDXGRYVNQW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.38, ALogP 2.31, HBA 5, HBD 1, PSA 84.47, QED 0.73
Compound (SMILES): O=C(N[C@H](Cc1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JVSARVOIIXAOKH-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.35, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: ZXKHSLXWLSWHDI-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 351.38, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)O)c1
InChIKey: ZDRUGIXKFVQOIJ-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 333.39, ALogP 3.57, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Cc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LDUFWTJAUGDLSR-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 347.41, ALogP 3.96, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc[n+]2[O-])CC1
InChIKey: OSHHPTLFAFGHPH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP -0.21, HBA 7, HBD 0, PSA 120.16, QED 0.48
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NXEHFHDFBNFPHZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.49, ALogP 2.36, HBA 6, HBD 0, PSA 89.98, QED 0.7
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NFICWMQQAGVGHY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.43, ALogP 1.88, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIKey: WRROVDDBUYSEPX-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.47, ALogP 1.67, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: ONYXCFNTSYNTBC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.42, ALogP 1.94, HBA 4, HBD 0, PSA 74.76, QED 0.68
Compound (SMILES): CC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: ILRZJJOUTMEDRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.71, ALogP 6.91, HBA 4, HBD 1, PSA 69.12, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: QYJANBGLOGFJLV-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 266.3, ALogP 1.7, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C[C@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIKey: PVSQHIZSVDWRED-MTJSOVHGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 424.46, ALogP 4.61, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: IJQUXMBGKVMPBK-ZMFRSBBQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.58, ALogP 5.2, HBA 7, HBD 2, PSA 97.72, QED 0.36
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: MDCUBEVKJUZWIR-GATIEOLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.57, ALogP 4.6, HBA 8, HBD 2, PSA 110.61, QED 0.38
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: USHQLFYWHWDLTR-MUXKCCDJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 607.67, ALogP 4.43, HBA 10, HBD 2, PSA 123.08, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-SFTDATJTSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 0.286 nM (pChEMBL 9.539999961853027)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-RTWAWAEBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-NHCUHLMSSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3
InChIKey: TXFPLECDADHAPB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.38, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.84
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)cccc2s1)C1CCCCC1
InChIKey: ZAVJGZJOAOWWTO-WYRQLCSISA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 522.69, ALogP 5.44, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCCCC1
InChIKey: CLTARQPEHNOQCG-TZYHBYERSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cncc2s1)C1CCCCC1
InChIKey: ULSNCAHGMVHVCJ-OEOAZWSVSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KQNMOPGQUNRHLO-ADAARDCZSA-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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 548.59, ALogP 0.15, HBA 13, HBD 2, PSA 186.62, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KQNMOPGQUNRHLO-IFLJBQAJSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 548.59, ALogP 0.15, HBA 13, HBD 2, PSA 186.62, QED 0.23
Compound (SMILES): COC(=O)[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KVRNIZDGWFPICM-QTVCLEQKSA-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 534.57, ALogP -0.24, HBA 13, HBD 2, PSA 186.62, 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](SNCc3ccc(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: QBHMZQXJFAQAPZ-WPHPRKDWSA-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 836.84, ALogP -0.31, HBA 21, HBD 2, PSA 283.98, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(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: QBHMZQXJFAQAPZ-JUJWBDIVSA-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 836.84, ALogP -0.31, HBA 21, HBD 2, PSA 283.98, QED 0.12
Compound (SMILES): c1ccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)cc1
InChIKey: FGKURLWZQBUPOB-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 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 464.58, ALogP 3.96, HBA 8, HBD 1, PSA 74.48, QED 0.37
Compound (SMILES): Cc1noc(C)c1COc1cc(F)c(COC(=O)N2[C@H](C)CNC[C@@H]2C)c(F)c1
InChIKey: IIHSKABITVJBTL-TXEJJXNPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.43, ALogP 3.47, HBA 6, HBD 1, PSA 76.83, QED 0.82
Compound (SMILES): O=C(NCc1ccc(-c2ccc(Cl)cc2)cc1F)N1CCNCC1
InChIKey: OFDICSWOZIVFQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.82, ALogP 3.26, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1
InChIKey: IRAQBRPOZKDHKB-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.27, ALogP 1.95, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): N#Cc1cccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)O)c1
InChIKey: RNXTXAFLCXFPPG-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): N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LXVGOTPIIBWHTE-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 358.4, ALogP 3.53, HBA 3, HBD 2, PSA 90.19, QED 0.71
Compound (SMILES): O=C(N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: BFGGKKPGABBYSG-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 387.36, ALogP 4.28, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(O)C[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: PINPTONMGOWFOM-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 401.38, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C(N[C@H](Cc1cccc(Cl)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: VGCIKNSFMREEJX-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 353.81, ALogP 3.92, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: CDORNJFFLVOQTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: MTYQSIKOMGNKQC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.45, ALogP 1.39, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIKey: DXQBRDXSUQRLIU-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.52, ALogP 1.49, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: LLOHMBFPOYWAIL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.5, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CCC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: IQHYUQQDFXJXRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.73, ALogP 7.3, HBA 4, HBD 1, PSA 69.12, QED 0.33
Compound (SMILES): CCC(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: GXIDPXCTASLXJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.29, ALogP 6.64, HBA 4, HBD 1, PSA 69.12, QED 0.38
Compound (SMILES): CC(C)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: QOQDGRSSDLYSDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.76, ALogP 7.54, HBA 4, HBD 1, PSA 69.12, QED 0.32
Compound (SMILES): CC(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: DMOWIFGXQZDDEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.32, ALogP 6.89, HBA 4, HBD 1, PSA 69.12, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)CCCCC(=O)NO
InChIKey: BUBGRWCYPBJWRL-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 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 250.3, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CCCCC(=O)NO)c1
InChIKey: QJSROQKJUVLPRM-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 250.3, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: VUUHXDZTBBCMIT-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 250.3, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)CCCCC(=O)NO
InChIKey: VNWNWSQVDWAXTL-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 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)CCCCC(=O)NO)c1
InChIKey: YIWRHWLVVQLQGU-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: OHFSXIKHOCGMKB-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)CCCCC(=O)NO)c1C
InChIKey: HJWQHKXMRMRFNE-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CNCCc1sc2ccccc2c1[C@@H](C)c1ccccn1
InChIKey: VMZBJCIUNPGQKF-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: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.44, ALogP 4.21, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN2CCCC2)sc2ccccc12
InChIKey: GDVOQNXWYQVYJH-INIZCTEOSA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 336.5, ALogP 5.09, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN2CCC2)sc2ccccc12
InChIKey: IQWBKNWLBVZZLG-HNNXBMFYSA-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 322.48, ALogP 4.7, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): CC(c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KAWDUHFGBOIYCO-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: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C[C@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KAWDUHFGBOIYCO-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C[C@@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KAWDUHFGBOIYCO-AWEZNQCLSA-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: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCOCC3)ccnc21
InChIKey: JHIBRDAQHNVQKG-QRVIBDJDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 496.53, ALogP 4.07, HBA 8, HBD 2, PSA 110.61, QED 0.41
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CC4CCC3CO4)ccnc21
InChIKey: GGBNLUMJQIZYPI-GATIEOLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.57, ALogP 4.6, HBA 8, HBD 2, PSA 110.61, QED 0.38
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3C4CCC3COC4)ccnc21
InChIKey: CMHDLFGNDMVUAI-GATIEOLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.57, ALogP 4.6, HBA 8, HBD 2, PSA 110.61, QED 0.38
Compound (SMILES): CN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: YJGFZFHIDUDCNH-YSMPRRRNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 565.63, ALogP 4.53, HBA 8, HBD 2, PSA 121.69, QED 0.34
Compound (SMILES): CCN(CC)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: WARFAAVACUFFOT-QRQIAZFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.69, ALogP 5.31, HBA 8, HBD 2, PSA 121.69, QED 0.28
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIKey: CWALREXCOSNFNO-QRQIAZFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 607.67, ALogP 4.3, HBA 9, HBD 2, PSA 130.92, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21
InChIKey: RAIUVLIYFAHFOT-MNDYBZJGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 633.71, ALogP 4.83, HBA 9, HBD 2, PSA 130.92, QED 0.3
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4C5CCC4COC5)CC3)ccnc21
InChIKey: BXXXTYRVJWRSTE-MNDYBZJGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 633.71, ALogP 4.83, HBA 9, HBD 2, PSA 130.92, QED 0.3
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC1
InChIKey: RCAXJYSRJFGCEJ-MIXAMLLLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 620.71, ALogP 4.22, HBA 9, HBD 2, PSA 124.93, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21
InChIKey: XQQTVKVOXZGWRV-QRQIAZFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 591.67, ALogP 5.07, HBA 8, HBD 2, PSA 121.69, QED 0.31
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCCCC4)CC3)ccnc21
InChIKey: ZEAJNMSPEUCLGQ-MIXAMLLLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 605.7, ALogP 5.46, HBA 8, HBD 2, PSA 121.69, QED 0.29
Compound (SMILES): CN(C)C1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
InChIKey: IFLLAMPXDVHCSI-LQNQUEJISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 634.74, ALogP 4.61, HBA 9, HBD 2, PSA 124.93, QED 0.29
Compound (SMILES): COC1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
InChIKey: QEZWCJGAMDEIKI-MWLSYYOVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 621.7, ALogP 4.69, HBA 9, HBD 2, PSA 130.92, QED 0.3
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)NCc4cccnc4)CC3)ccnc21
InChIKey: AWYQPFBZFZNCSS-UHBFCERESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 628.69, ALogP 5.16, HBA 9, HBD 3, PSA 143.37, QED 0.21
Compound (SMILES): CN(Cc1cccnc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: FTPSLUIIHZVLSH-LJUMEUDFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 642.72, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.22
Compound (SMILES): CN(Cc1ccncc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: ZOQVYJSVLWGTGV-MNBJERMJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 642.72, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.22
Compound (SMILES): CN(Cc1ccccn1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: NCHGUPBSKWZNEA-MNBJERMJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 642.72, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: VBEXWQUBGCPURE-MZFJOGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 102.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 641.73, ALogP 6.1, HBA 8, HBD 2, PSA 121.69, QED 0.21
Compound (SMILES): CN(C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)c1cccnc1
InChIKey: OGXPPOYMNJGVMW-LQNQUEJISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 628.69, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.24
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nc(C)nc2s1)C1CCCCC1
InChIKey: LPSXMSKJMIDTCG-HYVJGQCMSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 520.7, ALogP 4.4, HBA 7, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1
InChIKey: DAXYGNXUBMFNHC-XZOYJPPVSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: MXAPIXKSJFQENZ-ADAARDCZSA-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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 580.59, ALogP -1.16, HBA 13, HBD 2, PSA 220.76, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MXAPIXKSJFQENZ-IFLJBQAJSA-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 580.59, ALogP -1.16, HBA 13, HBD 2, PSA 220.76, QED 0.25
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ODMUJFGBISHBRE-QTVCLEQKSA-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 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 566.56, ALogP -1.55, HBA 13, HBD 2, PSA 220.76, QED 0.26
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)NCc3ccc(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: RMHAYQJKUUSZJQ-WPHPRKDWSA-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 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 868.84, ALogP -1.63, HBA 21, HBD 2, PSA 318.12, QED 0.14
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(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: RMHAYQJKUUSZJQ-JUJWBDIVSA-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 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 868.84, ALogP -1.63, HBA 21, HBD 2, PSA 318.12, QED 0.14
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-LBELIVKGSA-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.44, ALogP -3.45, HBA 9, HBD 6, PSA 196.48, QED 0.28
Compound (SMILES): Cc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: SXIMWTLGTMJJMZ-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 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 478.6, ALogP 4.27, HBA 8, HBD 1, PSA 74.48, QED 0.35
Compound (SMILES): Brc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: RIQHJDSZVMVPKA-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 543.47, ALogP 4.73, HBA 8, HBD 1, PSA 74.48, QED 0.3
Compound (SMILES): Clc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: JLJJZRMTFDPJJG-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.02, ALogP 4.62, HBA 8, HBD 1, PSA 74.48, QED 0.33
Compound (SMILES): Fc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: QFHHHXGVZXVOLM-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 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 482.57, ALogP 4.1, HBA 8, HBD 1, PSA 74.48, QED 0.35
Compound (SMILES): O=C(NCc1ccc(C2CCCCC2)cc1)[C@@H]1CCCN1
InChIKey: UGKWLNNFKQWNLO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 286.42, ALogP 3.1, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): O=C(NCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H]1CCCN1
InChIKey: NIJDBDOHWSEGPP-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 349.26, ALogP 4.03, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1
InChIKey: BKFZBOYAKKRCFR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 314.36, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(NCc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN1
InChIKey: RRCBFAKQOPNBBC-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 310.4, ALogP 2.63, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIKey: FGJOAGVKQWXJAD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.49, ALogP 3.55, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)CCC(Oc2cc(F)c(CNC(=O)[C@@H]3CCCN3)cc2F)CC1
InChIKey: GBQTUUZWSMRGHG-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 366.45, ALogP 3.68, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: ZYFOGIZDBANPAZ-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 367.83, ALogP 4.31, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: BALIYMHAXSQORG-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 355.34, ALogP 3.54, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: ZVZAYUWJICUFIH-QGZVFWFLSA-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 369.37, ALogP 3.93, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: MJLLYEPVWGYVBE-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 388.25, ALogP 4.57, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JGAATFACQPEKMB-QGZVFWFLSA-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 373.33, ALogP 3.68, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1
InChIKey: KSHSYBSEZAKVGL-OVCLIPMQSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.74, ALogP 3.38, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1
InChIKey: LZDAJNLKAUTBLD-OQLLNIDSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.32, ALogP 2.73, HBA 6, HBD 0, PSA 60.78, QED 0.49
Compound (SMILES): CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
InChIKey: YBJUUAUZLDWNPE-CMDGGOBGSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2O1
InChIKey: VQVCAICCJKFKMW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.56, ALogP 2.76, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc21
InChIKey: TWMVCOSDOPHCPT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.51, ALogP 2.15, HBA 5, HBD 0, PSA 79.69, QED 0.6