lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1
InChIKey: LRXGBYNAHIRXGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in CHO cells after 60 mins by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.48, ALogP 2.92, HBA 5, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC[C@@H]1CCCN1
InChIKey: DFSDBLHINVJRLS-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.99, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): CN1CCN(CCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1
InChIKey: PIJVETULRYGYCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.1, HBA 6, HBD 1, PSA 67.39, QED 0.7
Compound (SMILES): NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1
InChIKey: GDMUNCVNIGIONQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 2.55, HBA 6, HBD 3, PSA 102.04, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AWAQOPSDMCQZAA-PMDSDZCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.51, ALogP 3.36, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: VZAMOSHZVIQLPK-BBWRIMMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 459.54, ALogP 3.23, HBA 6, HBD 2, PSA 79.23, QED 0.68
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: ZLQXQZSAJCOABZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.55, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: WDJYCRBJWBJLKO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.54, ALogP 5.18, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCCC3CC3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: GNOUTRNRKMHDGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC(C)C)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: ZLLKIIUCLYZWHE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.55, ALogP 5.43, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc3cc(CN4CCCC4)cnc3c2C)cc1
InChIKey: FFGSJFHRDGBOBX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.58, ALogP 5.52, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1c(NC(=O)CCCC(=O)c2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: BVCRMRCQDWCOLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.53, ALogP 5.27, HBA 4, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): Cc1c(NC(=O)CCCCc2ccc(F)cc2)ccc2cc(CN3CCCC3)cnc12
InChIKey: USBRYOLVHLYFPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.54, ALogP 5.63, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CN3CCCC3C)cnc12
InChIKey: AQKXMQBBHLZKDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 429.56, ALogP 5.57, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@H](C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-IBGZPJMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@@H](C)N3CCCC3)cnc12
InChIKey: DFWKNBVJNXPUBW-LJQANCHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.56, ALogP 5.74, HBA 4, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCCC3)cnc12
InChIKey: RJUBOKLKRKNIFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.59, ALogP 6.13, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCCCCC3)cnc12
InChIKey: IFEFDWUIXYPIMI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 457.62, ALogP 6.52, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CCN(C)CC3)cnc12
InChIKey: GCVIBCLEAUEYBP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.61, ALogP 4.89, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)N3CC[C@H](O)C3)cnc12
InChIKey: JSVWEGWBBVUOER-IMMUGOHXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.56, ALogP 4.71, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCCO)cnc12
InChIKey: LGVJSFVTVWXIFE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.53, ALogP 4.23, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCC(C)(C)O)cnc12
InChIKey: MRIYVMHCGWNLAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.58, ALogP 5.01, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YUALYRLIFVPOHL-VPLUBSIMSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activity at p53 in human SJSA1 cells assessed as induction of p21 mRNA expression after 7 hrs by qRT-PCR analysis in presence of 10% human serum
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.42, ALogP 5.69, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn(CCCO[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BEDPTAFUQCHMRG-ZRCCOQOISA-D
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1814.9
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-YAPWIAIGSA-A
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to RBD domain of SARS-CoV-2 spike protein assessed as dissociation constant by Isothermal Titration Calorimetry
Measurement: Kd = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 2078.08
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SUGRAEHZBWMWDM-PRHQEGESSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2159.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](OS(=O)(=O)[O-])CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XPUWRSJJBCRKGZ-QZSFBWCNSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2203.09
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MGELDFIERRFNMO-FPNKFOPHSA-D
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1675.74
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZIOZYABOKIUJFH-BNQQKVDMSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 2030.98
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: TXGRBENBQCQGDG-HMSNTZLCSA-D
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1628.64
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SMZDSJXRCDUMSM-ZFKUIPKJSA-G
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1273.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BAJHKOFLQYCVBI-AKNCBUDTSA-G
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1354.49
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBDZBFZLJIFBDI-WXHBBJGCSA-J
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 871.08, ALogP 4.6, HBA 14, HBD 4, PSA 272.86, QED 0.12
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SMZDSJXRCDUMSM-VZFZPKPSSA-G
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1273.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BAJHKOFLQYCVBI-SILZKINJSA-G
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF-2 by surface plasmon resonance assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1354.49
Compound (SMILES): CC(=O)NCCNC(C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): CC(=O)NCCN[C@@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): CC(=O)NCCN[C@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)(C)N3CCCC3)cnc12
InChIKey: TVRAIZHTLABDDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.59, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: OXGQQGFOOMMLIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BEOMIFGRWSYREU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: MMGPSEVTTKOBSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: KCTOLUIEBKZHJD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.56, ALogP 6.11, HBA 5, HBD 1, PSA 83.21, QED 0.44
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: SMPZZBONSVXGRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.57, ALogP 6.71, HBA 4, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1
InChIKey: ZKCIQVSIYOCDQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.54, ALogP 6.65, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIKey: KGURPWIBPCCLDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCCCC2)c2ccccc21
InChIKey: XPOXTLGZPYLDFV-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.63, ALogP 3.19, HBA 6, HBD 2, PSA 73.63, QED 0.67
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCCCC2)c2ccccc21
InChIKey: YMDBBLFIVFJZRB-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.71, ALogP 5.39, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): CC(C)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: BGFSEKYXUQKOMR-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.62, ALogP 3.04, HBA 6, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): CC(C)N(C)CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: AOZXJJNAVCJQGU-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.7, ALogP 5.24, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): COC[C@@H]1CCCN1CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: VLXHPHYAICJTQV-PCFDSBEJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.66, ALogP 2.81, HBA 7, HBD 2, PSA 82.86, QED 0.57
Compound (SMILES): COC[C@@H]1CCCN1CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: VOPUYPPXVMIQOA-QYOOZWMWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.74, ALogP 5.01, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: UNKDEYXEXSLRTF-ACDIJKPMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 560.77, ALogP 1.96, HBA 8, HBD 3, PSA 119.8, QED 0.41
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: OEAJJYGHOQHLLC-LGKQTMLJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 586.85, ALogP 4.16, HBA 7, HBD 2, PSA 99.57, QED 0.34
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: VFMYMJOHTZZBTL-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 532.71, ALogP 1.28, HBA 8, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: ZHTVCYAAJGXYQW-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 558.79, ALogP 3.48, HBA 7, HBD 1, PSA 90.78, QED 0.42
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: VFMYMJOHTZZBTL-CIAFKFPVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 532.71, ALogP 1.28, HBA 8, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: VFMYMJOHTZZBTL-LRSLUSHPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532.71, ALogP 1.28, HBA 8, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: XXADDAGOQMUQOS-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.69, ALogP 1.92, HBA 7, HBD 1, PSA 90.78, QED 0.62
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): CCc1c(CN(C)CC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: UDKJDEVCEFQTSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.55, ALogP 5.76, HBA 6, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): CCc1c(CN(C)C(C)(C)C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: DVHBAXNQWMZGDW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 6.54, HBA 6, HBD 1, PSA 75.55, QED 0.34
Compound (SMILES): CCc1c(CCNCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: HJIYPCPRYUVBLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 493.55, ALogP 5.46, HBA 6, HBD 2, PSA 84.34, QED 0.37
Compound (SMILES): CCc1c(CCN(C)CC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NTEKWRTXASZMHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 507.58, ALogP 5.8, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: JSKOUQYXLOAFQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.62, ALogP 6.54, HBA 6, HBD 1, PSA 75.55, QED 0.35
Compound (SMILES): CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: CEKCAQQMOZBUJZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.56, ALogP 5.76, HBA 6, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: IBUAFHSXDJDUAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 547.64, ALogP 6.58, HBA 6, HBD 1, PSA 75.55, QED 0.33
Compound (SMILES): CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: MTKMTTFAUUNPOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 519.59, ALogP 5.8, HBA 6, HBD 1, PSA 75.55, QED 0.39
Compound (SMILES): CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: CYDCYXCERHAJMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.01, ALogP 5.39, HBA 6, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIKey: GBJKHDVRXAVITG-UNPOXIGHSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 472.71, ALogP 5.84, HBA 4, HBD 2, PSA 70.06, QED 0.4
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CC2CN(c3ccncc3)CC2C1
InChIKey: VORKZGMPBYXFTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CPY2C9
Measurement: IC50 < 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.56, ALogP 1.85, HBA 6, HBD 0, PSA 86.71, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
InChIKey: CWQYMWNABHHDQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1
InChIKey: BWTWHSMZCKTAOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1
InChIKey: KGNAHHSVFXXCKM-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): [N-]=[N+]=Nc1cccc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: NYDFDOYGLBMQBE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.54, ALogP 6.56, HBA 5, HBD 3, PSA 142.21, QED 0.11
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: HNZRWLKHEWHKDF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.58, ALogP 7.37, HBA 6, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=NCc1cc(COC(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc(N=[N+]=[N-])c1
InChIKey: JBDKNNQQNFOETC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 553.61, ALogP 7.43, HBA 7, HBD 3, PSA 190.97, QED 0.08
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: NIWPBUGERDCHNM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 329.36, ALogP 5.13, HBA 3, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: GNSZVDTUBRFWEP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.39, ALogP 5.19, HBA 4, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIKey: AGFTYFBCSBHJMJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 390.43, ALogP 6, HBA 5, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N)c1
InChIKey: YMJGCDMKYAKFCD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 384.4, ALogP 5.94, HBA 4, HBD 2, PSA 152.64, QED 0.23
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1N=[N+]=[N-]
InChIKey: AIAQDSCJIHWTKR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.43, ALogP 5.82, HBA 5, HBD 2, PSA 161.87, QED 0.16
Compound (SMILES): [N-]=[N+]=NCCOc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1N=[N+]=[N-]
InChIKey: WZDNHQNARAEMKS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 5 mins measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.46, ALogP 5.88, HBA 6, HBD 2, PSA 161.87, QED 0.15
Compound (SMILES): [N-]=[N+]=NCCC(=O)Nc1ccc(C(=O)Nc2cc(N=[N+]=[N-])ccc2N)cc1
InChIKey: JEWHRFZEWJASIE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 365.36, ALogP 4.1, HBA 5, HBD 3, PSA 181.74, QED 0.29
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc(O)cc3)=NN12
InChIKey: FKGLDYLQFIXPLH-CRKOOCFNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using [gamma32P]ATP by radiometric kinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.39, ALogP 2.47, HBA 7, HBD 4, PSA 129.57, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1
InChIKey: GMJUPMONHWAZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK by enzymatic assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 371.44, ALogP 4.98, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood B-cells assessed as inhibition of both anti-IgD-stimulated CD69 expression
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 606.7, ALogP 4.76, HBA 9, HBD 2, PSA 95.63, QED 0.28
Compound (SMILES): O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NRCCYFAMXZIJSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.14, ALogP 3.35, HBA 2, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1
InChIKey: BNALUYKEGYUHQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of N-terminal GST-fused recombinant human NSD3 (1021 to 1322 residues) expressed in Escherichia coli using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.9, ALogP 5.95, HBA 4, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): NC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: TVJKETGEPHVIPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 340.35, ALogP -0.3, HBA 9, HBD 2, PSA 137.55, QED 0.66
Compound (SMILES): CN(C)CCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: RNUXAEBDOWISMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 411.47, ALogP -0.1, HBA 10, HBD 2, PSA 126.8, QED 0.57
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: SFSPGHQPOKAPPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 425.5, ALogP 0.29, HBA 10, HBD 2, PSA 126.8, QED 0.51
Compound (SMILES): COCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: IVKKCJGVURSPCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 398.43, ALogP -0.02, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: RNCBJNZKIJGDKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.45, ALogP 0.37, HBA 10, HBD 2, PSA 132.79, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: AVMVQHVGIPSGDM-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.49, ALogP 0.64, HBA 10, HBD 3, PSA 143.79, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)NCCN4CCOCC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: YRCSAIYINRCQAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 453.51, ALogP -0.33, HBA 11, HBD 2, PSA 136.03, QED 0.51
Compound (SMILES): Nc1ncc(-c2cn3cc(C(=O)NC4CCOCC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: BTFDKNWRSWJHKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 424.47, ALogP 0.51, HBA 10, HBD 2, PSA 132.79, QED 0.61
Compound (SMILES): COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C
InChIKey: SACVGFNKAAPQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.45, ALogP 0.29, HBA 10, HBD 2, PSA 132.79, QED 0.55
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ncccn3)cc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WPKIJRWTLKEINB-XZWHSSHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 675.76, ALogP 5.08, HBA 10, HBD 1, PSA 154.45, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NRQDADMALYCZRS-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.13, ALogP 5.28, HBA 8, HBD 1, PSA 128.67, QED 0.25