lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: FLBPZSHGOYHCPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.98, ALogP 2.88, HBA 10, HBD 3, PSA 157.9, QED 0.44
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: GNMXQROCYSRVEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.99, ALogP 1.82, HBA 11, HBD 3, PSA 161.14, QED 0.4
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(N)c2)n1
InChIKey: OZAVYIVPURAMCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 328.77, ALogP 2.2, HBA 8, HBD 3, PSA 128.52, QED 0.62
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)n1
InChIKey: MUNMOKXVNKEMSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.92, ALogP 3.56, HBA 9, HBD 3, PSA 148.67, QED 0.35
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: MYQDIPJMQYEWIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR using GFP-4EBP as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.86, ALogP 1.99, HBA 9, HBD 3, PSA 148.67, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1
InChIKey: FOVDAQSOCPEZCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.9, ALogP 2.52, HBA 9, HBD 3, PSA 148.67, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1
InChIKey: KRDRDADGCWRDPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.96, ALogP 2.61, HBA 9, HBD 3, PSA 151.91, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)n1
InChIKey: AZUIZZBFQBKTCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.94, ALogP 1.61, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1
InChIKey: RBXKFGUMEZSADC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.89, ALogP 2.3, HBA 9, HBD 3, PSA 148.67, QED 0.56
Compound (SMILES): COc1ncc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cc1NS(C)(=O)=O
InChIKey: HXWDVFRJZSNMJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.89, ALogP 2, HBA 10, HBD 3, PSA 157.9, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KLMZZLVCEDUTEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal GST-tagged mTOR using GFP-4EBP as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 470.35, ALogP 2.49, HBA 9, HBD 3, PSA 151.91, QED 0.46
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: FRYSRHHJWNBUDF-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of Influenza A virus A/Udorn/1972(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 390.42, ALogP 1.43, HBA 5, HBD 5, PSA 146.76, QED 0.23
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: FNNLUWFZABEVSW-QHGBNFBXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 672.99, ALogP 5.33, HBA 8, HBD 2, PSA 83.86, QED 0.38
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCOC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: HLADQIZFAZEQAS-PUSSPCMTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 661.97, ALogP 5.67, HBA 8, HBD 2, PSA 89.85, QED 0.33
Compound (SMILES): [C-]#[N+][O-].[Na+]
InChIKey: LIXWSNVLHFNXAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 42.02, ALogP 0.4, HBA 1, HBD 0, PSA 27.42, QED 0.28
Compound (SMILES): CCN(CC)c1ccc2c(C3CC(=O)C4=C(C3)OC(N)=C(C#N)C4C)cc(=O)oc2c1
InChIKey: QJLRINQORPQZLU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-aspartate uptake at human EAAT1 expressed in HEK293 cells after 6 mins by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.48, ALogP 3.7, HBA 7, HBD 1, PSA 109.56, QED 0.75
Compound (SMILES): COc1ccc2c(C3CC(=O)C4=C(C3)OC(N)=C(C#N)C4C)cc(=O)oc2c1
InChIKey: PEFRIZYUAGLOKN-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-aspartate uptake at human EAAT1 expressed in HEK293 cells after 6 mins by scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.38, ALogP 2.86, HBA 7, HBD 1, PSA 115.55, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZDAODXGSQUSEHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 1% human serum
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 458.76, ALogP 4.36, HBA 6, HBD 1, PSA 89.77, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1cnnc1)c1ccc(Cl)c(Cl)c1
InChIKey: AGJAKUVKWSUXBI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1cncn1)c1ccc(Cl)c(Cl)c1
InChIKey: YSVHPACWAGFQQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1nnnn1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JDTIJKSABSGJEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 1% human serum
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.72, ALogP 3.79, HBA 6, HBD 1, PSA 89.77, QED 0.66
Compound (SMILES): Cn1nnnc1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DLTXTHJGLDWETN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.72, ALogP 3.56, HBA 6, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccccc1
InChIKey: CQDVOKKXYDPPOX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.82, ALogP 2.78, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)cc1
InChIKey: UNODWYJNQAHVAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 383.26, ALogP 3.43, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(Cl)c1
InChIKey: DVBHCMNIFLHUIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.26, ALogP 3.43, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)cc1C
InChIKey: VZPTWPGJCWIVGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.87, ALogP 3.4, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(F)c1
InChIKey: BCZPRYJTVRIOOL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.81, ALogP 2.92, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIKey: GMFHGEGAYGJWAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 416.81, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)c1
InChIKey: YDXIBCILYCGLRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.83, ALogP 2.65, HBA 6, HBD 1, PSA 100.67, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: MKCDZUGYALTJNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.29, ALogP 3.5, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cc(Cl)c(Cl)s1
InChIKey: HZPZDNAFDLIEJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1csc2ccccc12
InChIKey: YOFIQLQDWMBWFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.9, ALogP 4, HBA 6, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc2nonc12
InChIKey: JNXZPVRXTJWNTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.81, ALogP 2.32, HBA 8, HBD 1, PSA 115.8, QED 0.56
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: GRIFIHOPBXFUID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.25, ALogP 3.57, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: RIEUAZKSQUTJQU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.15, ALogP 4.74, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ICBWFOBAWJKURO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 433.71, ALogP 2.96, HBA 7, HBD 1, PSA 102.66, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: DRHNPWMFAGWFPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIKey: CDGRGHROXAGDDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 451.26, ALogP 4.45, HBA 5, HBD 1, PSA 76.88, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: YOPIEHRATXBYRR-NSHDSACASA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.26, ALogP 0.36, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: SIDWKDGIHIAISV-HOTGVXAUSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.43, ALogP 0.89, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: GJBCLIAMROAICZ-UFYCRDLUSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.54, ALogP 0.88, HBA 6, HBD 3, PSA 142.11, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QRVJKPSXBPQXRE-ZDGWERHOSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1156.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WJUBUQDSQKKTFJ-GIISNQDKSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1066.23
Compound (SMILES): C[C@@](NCc1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: KEUJRMFIWZSGKM-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 355.51, ALogP 3.94, HBA 6, HBD 1, PSA 66.53, QED 0.85
Compound (SMILES): C[C@@](NCc1ccccc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: VBGGAYGMIXGXEI-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.48, ALogP 3.88, HBA 5, HBD 1, PSA 66.53, QED 0.86
Compound (SMILES): N#CC1(n2cc([C@@H](NCc3ccsc3)C3CCCCC3)nn2)CC1
InChIKey: FRVBWOZDHDSVBK-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.48, ALogP 3.76, HBA 6, HBD 1, PSA 66.53, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NCc3ccccc3)C3CCCCC3)nn2)CC1
InChIKey: GLHADEPYWZDJNJ-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 335.45, ALogP 3.7, HBA 5, HBD 1, PSA 66.53, QED 0.87
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(CC[N+](C)(C)C)Cc2ccccc2)cc1
InChIKey: OAEFSBJQWFGYCK-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 561.7, ALogP 4.43, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1
InChIKey: ZRESSCFPNIPPGT-XIFFEERXSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 410.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 611.76, ALogP 5.63, HBA 5, HBD 4, PSA 116.76, QED 0.09
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1
InChIKey: IRQNZOGGZGSWQD-VEEOACQBSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 831.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1
InChIKey: RFPGSBIVMOJECN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.33, ALogP 4.23, HBA 5, HBD 3, PSA 78.94, QED 0.54
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCC1
InChIKey: JUSSXPRFOJRUEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.3, ALogP 3.84, HBA 5, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)C1CCC1
InChIKey: URECOWLJWSLQCN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 by radiometry
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.47, ALogP 3.96, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(-c3cnco3)c2)ncc1C1CC1)C1CCC1
InChIKey: DHEGBWHMLXDRTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.53, ALogP 4.47, HBA 7, HBD 3, PSA 104.97, QED 0.41
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(N3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: IBJXOEFBZCQHEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(Cn3cncn3)c2)ncc1C1CC1)C1CCC1
InChIKey: GDYSINUURRPNLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.56, ALogP 3.46, HBA 8, HBD 3, PSA 109.65, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc1
InChIKey: FVHHRIHFFRQXRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.58, ALogP 3.88, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1
InChIKey: KDVSDCOOYFNFIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.64, ALogP 4.63, HBA 6, HBD 3, PSA 82.18, QED 0.45
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(-n3cncn3)cc2)ncc1C1CC1)C1CCC1
InChIKey: UNJQFYGCPVIKPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.53, ALogP 3.4, HBA 8, HBD 3, PSA 109.65, QED 0.42
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccnc2)ncc1C1CC1)C1CCC1
InChIKey: DAAZPAUBEVGXFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.47, ALogP 3.21, HBA 6, HBD 3, PSA 91.83, QED 0.59
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)nc2)ncc1C1CC1)C1CCC1
InChIKey: OGBCWLLWFKPBKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.58, ALogP 3.05, HBA 8, HBD 3, PSA 104.3, QED 0.47
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1
InChIKey: YMKUQCYWRPVRGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.63, ALogP 4.2, HBA 7, HBD 3, PSA 95.07, QED 0.43
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc3c(c2)CN(C2CC2)CC3)ncc1C1CC1)C1CCC1
InChIKey: MDSQSUYVBCKIKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.63, ALogP 4.34, HBA 6, HBD 3, PSA 82.18, QED 0.46
Compound (SMILES): Cn1ncc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc21
InChIKey: ZWBYSALZHQDDEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.53, ALogP 3.7, HBA 7, HBD 3, PSA 96.76, QED 0.46
Compound (SMILES): Cc1nn(C)c2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc12
InChIKey: YQQIVRZPQZTHDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.56, ALogP 4.01, HBA 7, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: YOFJPZPGHXWQJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: QQVLEBJNJDLCJQ-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 312.24, ALogP -1.76, HBA 11, HBD 3, PSA 171.68, QED 0.43
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DYMCPZUMHDKYMJ-VMEZTKJJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1133.4
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCNc1c(NCCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: PULWOOHDWSXOEH-VMEZTKJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1195.47
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LRNZKCQDLCPNFM-MFIZJPQKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1191.44
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: CJVMMTVGMCZTJT-QJSXJWEKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1359.78
Compound (SMILES): COc1ccc2c(C)c(C(=O)N(CCCN3CCCCC3)c3ccccc3)oc2c1
InChIKey: UGKUXKJKFRZEQP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]clonidine from alpha2A adrenergic receptor after 40 mins by scintillation counting analysis
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.53, ALogP 5.27, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)N(CCCN2CCCCC2)c2ccccc2)oc2ccccc12
InChIKey: CTMDNCSJPPQMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.5, ALogP 5.26, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
InChIKey: RQJPWNOKFLOHKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 2564 nM (pChEMBL 5.590000152587891)
Descriptors: MW 436.55, ALogP 5.28, HBA 5, HBD 0, PSA 55.15, QED 0.48
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)c(F)c1
InChIKey: XUSKBQJCEPMVBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.4, ALogP 2.6, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-MJICBCHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-HIKQYWNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: YVMLGEJOIINBCZ-BAEOQMNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.61, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CC(=O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: YVMLGEJOIINBCZ-JGCVSIOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 464.61, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.53
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: DOVXBLIHDMNTJS-GTUZIGPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 56.92, QED 0.52
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: PVLNUKRKZJPSBR-IXZAQLOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 434.62, ALogP 5.66, HBA 3, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-IHPGEBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: QVZLJJFDVYMHLP-BAEOQMNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 0.324 nM (pChEMBL 9.489999771118164)
Descriptors: MW 462.59, ALogP 3.72, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RGBCNQQYTIOMTP-GTUZIGPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.59, ALogP 4.01, HBA 4, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIKey: RGBCNQQYTIOMTP-DODVEZHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 446.59, ALogP 4.01, HBA 4, HBD 1, PSA 56.92, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of recombinant CTAK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: KACFULGJRBQUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.42, ALogP 3.61, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: NXMKARVYFGLOGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: HFQXITZIZRQNOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 446.4, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: KFNKEQGGZGZQRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.4, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: RFZPNNMXKDPBMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 464.39, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ULSNREWBZRGBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 438.47, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: BKNFVLJTRIWUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 454.47, ALogP 4.6, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: STRRJWGQVOFPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.43, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl
InChIKey: ATXDAVMXQDOABZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.92, ALogP 4.01, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of PIK3C3
Measurement: IC50 > 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: RFXXESOWGZZTJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 350.42, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.68