lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Radioligand Binding Assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): CP(C)(=O)c1ccc(Nc2nc(C3CCCC3)nc3c2ncn3CCc2cccc(O)c2)cc1
InChIKey: VVOYROSONSLQQK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 475.53, ALogP 5.42, HBA 7, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HMGDKYUJSFVHIY-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)cc1
InChIKey: QWZQPWUWGYGVOC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in african green monkey CV1 cells assessed as inhibition of aldosterone-induced effect
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.88, ALogP 4.13, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2Cl)CC1
InChIKey: DBPDHFWBWJNZSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1
InChIKey: QKFHNOPORKWPCI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 433.81, ALogP 4.43, HBA 3, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2Cl)CC1
InChIKey: BAQPYTMHDYMJTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: SQRJOOHMAHJJTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.86, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1
InChIKey: JQRLKSBFNGHMGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H](CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YYIOQINMOGBBMF-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 632.07, ALogP 7.85, HBA 4, HBD 1, PSA 64.79, QED 0.16
Compound (SMILES): CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YZBKPKKTDXQEEB-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 415.48, ALogP 4.4, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1
InChIKey: SLUPAIOEVWITQU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.48, ALogP 3.01, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
InChIKey: DAHCXLGKBDYGNR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor by radioligand displacement assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): COc1cccc(-c2ccccc2CNC(=O)c2cnc3c(c(C)nn3C)c2Cl)c1
InChIKey: LNCIRKANLWFJFG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in african green monkey CV1 cells assessed as inhibition of aldosterone-induced effect
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 4.54, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCn1ncc2c(Cl)c(C(=O)NCc3ccc(C)cc3C)cnc21
InChIKey: XLMANSLWCIMZAE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in african green monkey CV1 cells assessed as inhibition of aldosterone-induced effect
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.83, ALogP 3.65, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CC1
InChIKey: ICPCKPPISUAYOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.85, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2Cl)CC1
InChIKey: HIFXMAOMJYCUPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.84, ALogP 4.01, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CN(c2ncc4ccccc4n2)C3)c1
InChIKey: KCYPZENJVAFAOH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.5, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1
InChIKey: ZSZAGDVIYLYNLE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 443.49, ALogP 3.15, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c12
InChIKey: DXZCXZCCPLYVDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.38, ALogP 3.43, HBA 5, HBD 3, PSA 93.61, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: IMNBYLUXBBXZIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine cell-based ELISA
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LRJYGHMKTIYPPQ-OMKJIRLASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 624.64, ALogP 8.06, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-LEWJYISDSA-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 Gq 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): CCc1nn(C)c2ncc(C(=O)NCC3Cc4ccccc4C3)c(Cl)c12
InChIKey: ZMVXFOVZINVXSB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in african green monkey CV1 cells assessed as inhibition of aldosterone-induced effect
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.33, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: PVTVKIDYHUXCHW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.43, ALogP 2.79, HBA 5, HBD 1, PSA 80.81, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N
InChIKey: JAKDICIOTSABEG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.4, ALogP 3.68, HBA 5, HBD 1, PSA 80.81, QED 0.69
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIKey: MADLMWLQBKXXTR-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 367.41, ALogP 2.65, HBA 5, HBD 1, PSA 95.37, QED 0.77
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N
InChIKey: BYOHYWAJTOLKKC-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.39, ALogP 2.92, HBA 4, HBD 1, PSA 71.58, QED 0.78
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CCN3c2ncc3cc(F)ccc3n2)c1
InChIKey: BRINWJIGTBMZEN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.49, ALogP 3.15, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1
InChIKey: UQDJFCZMYRCYRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 490.51, ALogP 1.44, HBA 7, HBD 0, PSA 102.45, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)ccc(O)c2F)CC1
InChIKey: OBBOIENHEZGLFT-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.48, ALogP 1.14, HBA 7, HBD 1, PSA 113.45, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: WPYHRNTUTPZAKO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N
InChIKey: GIDCLQLMYYYDAO-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-OAQYLSRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-NRFANRHFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)cc(F)c3)c2)N=C1N
InChIKey: AYXHXAPMJNZSFH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LPTXNCIBYRGGBT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 1.15, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ZRBJORGEGBDMJS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.5, ALogP 2.17, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: KSULHWUFLCNHQG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccn2)CC1
InChIKey: ZIHZMWJPJKTMSZ-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 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 425.49, ALogP 0.55, HBA 7, HBD 0, PSA 106.11, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZSZFDFFMKORUQF-GWPUDWGZSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1921.16
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC1(C)C)C2=O
InChIKey: VQKDVUMXEKQBRJ-BHTBMSJOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1606.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC1(C)C)C2=O
InChIKey: WGYWJJXNJFPTML-JHZPGZIOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1590.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIKey: XVQSPNCSNCKCMI-PCQLJHSASA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1580.86
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIKey: DFZNYFWFCYPCIR-RTUTXIKTSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1500.78
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GRNGOJKQKRCTFF-BGGXCMKMSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Binding affinity to soluble human FcRn at pH 7.4 by surface plasmon resonance assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1970.18
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIKey: ONRNLSDORBCSFL-VQCQRNETSA-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 = 0.215 nM (pChEMBL 9.670000076293945)
Descriptors: MW 413.5, ALogP 3.49, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccsc3)c2)N=C1N
InChIKey: LNJSOHPMNUFUKA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.36, ALogP 2.37, HBA 5, HBD 1, PSA 84.72, QED 0.8
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: CMYIUDXGRYVNQW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 361.38, ALogP 2.31, HBA 5, HBD 1, PSA 84.47, QED 0.73
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: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
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 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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 459.49, ALogP 2.36, HBA 6, HBD 0, PSA 89.98, QED 0.7
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 = 6309.6 nM (pChEMBL 5.199999809265137)
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: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.42, ALogP 1.94, HBA 4, HBD 0, PSA 74.76, QED 0.68
Compound (SMILES): CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-SFTDATJTSA-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 Gq dependent whole cell assay
Measurement: EC50 = 1.79 nM (pChEMBL 8.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gq dependent whole cell assay
Measurement: EC50 = 5.62 nM (pChEMBL 8.25)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.38, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.84
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B3 expressed in CHO cells assessed as isoproterenol-induced [125I]cAMP accumulation after 15 mins by scintillation counting
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.43, ALogP 3.47, HBA 6, HBD 1, PSA 76.83, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: CDORNJFFLVOQTD-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 = 103 nM (pChEMBL 6.989999771118164)
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 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 = 707.9 nM (pChEMBL 6.150000095367432)
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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
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 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.5, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CNCCc1sc2ccccc2c1[C@@H](C)c1ccccn1
InChIKey: VMZBJCIUNPGQKF-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 > 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 412.44, ALogP -3.45, HBA 9, HBD 6, PSA 196.48, QED 0.28
Compound (SMILES): O=C(NCc1ccc(C2CCCCC2)cc1)[C@@H]1CCCN1
InChIKey: UGKWLNNFKQWNLO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 286.42, ALogP 3.1, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): O=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1
InChIKey: BKFZBOYAKKRCFR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.45, ALogP 3.68, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1
InChIKey: KSHSYBSEZAKVGL-OVCLIPMQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
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: 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 = 9100 nM (pChEMBL 5.039999961853027)
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 dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule 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 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 = 631 nM (pChEMBL 6.199999809265137)
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: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.51, ALogP 2.15, HBA 5, HBD 0, PSA 79.69, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: XSJUVNKSTVZGGZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.49, ALogP 2.36, HBA 6, HBD 0, PSA 89.98, QED 0.7
Compound (SMILES): CC(c1ccncc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: MDTGYTUAMOVSAG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cc1ccnc(C(C)c2c(CCN(C)C)sc3ccccc23)c1
InChIKey: HFLPUFFCCFMOMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccc(C(C)c2c(CCN(C)C)sc3ccccc23)n1
InChIKey: VVIWSBGDDVESJJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): CC(c1cccc(F)n1)c1c(CCN(C)C)sc2ccccc12
InChIKey: WIKAXVDAJYMGCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: KJQCJXUDPPZASI-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: SROGIGROUAOOFN-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 30 mins by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: IBKQDXXHRSSNHV-SOFYXZRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 6949 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.31, ALogP 3.21, HBA 5, HBD 2, PSA 71.69, QED 0.68
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 574.58, ALogP -5.62, HBA 14, HBD 9, PSA 275.63, QED 0.13
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor
Measurement: EC50 = 4027 nM (pChEMBL 5.389999866485596)
Descriptors: MW 364.46, ALogP 3.16, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1nccs1
InChIKey: PMORCTNLMCISSW-OVCLIPMQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1F)c1nccs1
InChIKey: QCDCIOIHSPGEJE-OVCLIPMQSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 264.28, ALogP 2.86, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: JPOSZEKFNLCUKY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67