lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Affinity Biochemical interaction (ScanMax technology (DiscoverX)) EUB0000049b PIK3CB
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Affinity Biochemical interaction (ScanMax technology (DiscoverX)) EUB0000049b PIK3CG
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Affinity Biochemical interaction (ScanMax technology (DiscoverX)) EUB0000049b PIK3CD
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000049b MTOR
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000049b PIK3C2B
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Selectivity interaction (ELISA (inhibition of Akt (Ser473) phosphorylation using MDA-MB-381 cells)) EUB0000049b PIK3CA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Selectivity interaction (ELISA (inhibition of Akt (Ser473) phosphorylation using PC3 cells)) EUB0000049b PIK3CA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Selectivity interaction (ELISA (inhibition of Akt (Ser473) phosphorylation using U87MG cells)) EUB0000049b PIK3CA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 525.03 nM (pChEMBL 6.28000020980835)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-Glo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human recombinant PI3K-p110beta expressed in baculovirus-infected Sf9 cells incubated for 1 hr by microbeta counter analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged human recombinant PI3K-p110gamma expressed in baculovirus-infected Sf9 cells incubated for 1 hr by microbeta counter analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of p110beta/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PI3K p110delta/untagged p85alpha expressed in baculovirus infected insect Sf9 cells by ADP-Glo luminescent assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PI3K p110beta/untagged p85alpha expressed in baculovirus infected insect Sf9 cells by ADP-Glo luminescent assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PI3K p110alpha/untagged p85alpha expressed in baculovirus infected insect Sf9 cells by ADP-Glo luminescent assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K (p110alpha/p85alpha) by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): Cc1nnn(CC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1-c1ccccc1
InChIKey: JXNGCFJFIMKXDL-LQKXBSAESA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 0.13, HBA 7, HBD 3, PSA 100.63, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](CCn2cc(-c3ccccn3)nn2)[C@H](O)[C@@H]1O
InChIKey: NZPUSMPSUMGNLW-RFQIPJPRSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 306.32, ALogP -0.79, HBA 8, HBD 3, PSA 113.52, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)nnn1C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BRRIQLZBQWSFJB-MYZSUADSSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 305.33, ALogP -0.26, HBA 7, HBD 3, PSA 100.63, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: AHTHTZSSWIYCMO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.99, ALogP 4.75, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: QWXMVJIXQUFDNT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 478.98, ALogP 4.15, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: AZDQHTUSFFHYCU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.97, ALogP 3.54, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCC(=O)N2CCC(Oc3ccccc3C(F)(F)F)CC2)n1
InChIKey: MGDLSFHPYZPDSM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 512.53, ALogP 4.51, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CNC(=O)c1cccnc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: HHULYCMTTKGQKM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.43, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): NC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: XADACMQAYCPPAU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.41, ALogP 2.68, HBA 5, HBD 2, PSA 97.55, QED 0.75
Compound (SMILES): CNC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: XVAYTWRBNSFEAT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.43, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): CCNC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: DJZYVEWBADVRAW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.46, ALogP 3.33, HBA 5, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): CCCNC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: IWDXBYQCZXUCBW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.49, ALogP 3.72, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): O=C(NCCO)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: JPVHQZNWQHSUQE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.46, ALogP 2.3, HBA 6, HBD 3, PSA 103.79, QED 0.55
Compound (SMILES): O=C(NCc1cccnc1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: DURSMDCRSLJCTD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 513.52, ALogP 3.91, HBA 6, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C(NCc1ccncc1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: VXVXMSUTJUHXQD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 513.52, ALogP 3.91, HBA 6, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: AMBCBOPNWFNGRX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 526.56, ALogP 4.55, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: NYWXZSJBYJFMJA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.46, ALogP 3.28, HBA 5, HBD 1, PSA 74.77, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1
InChIKey: XAASSDOYSXETOS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.53, ALogP 4.25, HBA 5, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): NC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: LROMIOQSACMRDM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 389.84, ALogP 1.71, HBA 6, HBD 2, PSA 110.44, QED 0.78
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: PUKHTXUSOFRCLY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.87, ALogP 1.97, HBA 6, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): CCNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: SIBAWLCRNLFUQK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.9, ALogP 2.36, HBA 6, HBD 2, PSA 96.45, QED 0.72
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cncc(C(F)(F)F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HJKVSLYDZAVULX-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): C[C@H](NS(C)(=O)=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: AGGRDHRJDWHWOX-SCLBCKFNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 362.88, ALogP 3.48, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): CC(C)CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: VAPVQZVTHURTBU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.95, ALogP 3, HBA 6, HBD 2, PSA 96.45, QED 0.65
Compound (SMILES): C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C)S(C)(=O)=O
InChIKey: FSAROWUSNSOSHA-IFXJQAMLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 376.91, ALogP 3.82, HBA 3, HBD 0, PSA 61.17, QED 0.77
Compound (SMILES): O=C(NCCO)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: IZZUKFBZHJDGAH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.9, ALogP 1.33, HBA 7, HBD 3, PSA 116.68, QED 0.57
Compound (SMILES): O=C(NCc1ccccn1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: PULJHNBYOLWKDA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.96, ALogP 2.94, HBA 7, HBD 2, PSA 109.34, QED 0.51
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: ZUPQJCNEYFLCDR-HRAATJIYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.96, ALogP 4.65, HBA 3, HBD 1, PSA 69.96, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: GMSIJCYNWRTVKP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 480.96, ALogP 2.94, HBA 7, HBD 2, PSA 109.34, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)C(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YHSVWWIRWSQOCO-MGPUTAFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.96, ALogP 4.64, HBA 3, HBD 1, PSA 69.96, QED 0.76
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: LKLKWIZXWSNWAQ-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 381.48, ALogP 2.28, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): O=C(NCc1ccncc1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: GYHHTVXLJHSGFJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.96, ALogP 2.94, HBA 7, HBD 2, PSA 109.34, QED 0.51
Compound (SMILES): CN(C(=O)CC(=O)NCc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KSAJTKITKDZSQD-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.5, ALogP 1.96, HBA 4, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: HLMDZKBPECJZAW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.94, ALogP 3.86, HBA 6, HBD 2, PSA 96.45, QED 0.55
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: VBBPAGAXRSVWOW-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.58, ALogP 1.65, HBA 6, HBD 3, PSA 119.05, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: WREOHEGCYKJUFI-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 424.95, ALogP 4.9, HBA 3, HBD 1, PSA 69.96, QED 0.59
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DAZHRURPDJGCFS-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 488.61, ALogP 1.33, HBA 6, HBD 3, PSA 119.05, QED 0.43
Compound (SMILES): COC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: YGUFIZYVQUFHKN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 404.85, ALogP 2.4, HBA 7, HBD 1, PSA 93.65, QED 0.74
Compound (SMILES): CN(C(=O)CCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: ZSGJCOIDJPQFND-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.5, ALogP 2.67, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): CN(C(=O)NCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WSFQCNYXQWFYJC-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.49, ALogP 2.07, HBA 4, HBD 3, PSA 84.91, QED 0.67
Compound (SMILES): O=Cc1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: SFIKGBKMOQHADS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.83, ALogP 2.42, HBA 6, HBD 1, PSA 84.42, QED 0.78
Compound (SMILES): CN(C(=O)CC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OTVDTTAKAMCEFZ-JKSUJKDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 388.49, ALogP 1.74, HBA 6, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): N#Cc1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: BYTIXRGZCSORTK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.83, ALogP 2.48, HBA 6, HBD 1, PSA 91.14, QED 0.87
Compound (SMILES): CN(C(=O)CCC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: USGVMHCKEFUUML-DLBZAZTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.52, ALogP 2.13, HBA 6, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): O=C(CNc1nccnc1Cl)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: MEHWMDCKJBRCPC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.26, ALogP 3.27, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CN(C(=O)CC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QRMWODNOOLVFGC-RBUKOAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.46, ALogP 1.68, HBA 5, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): CN(C(=O)CCC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OAZNVARZWJKVRZ-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.49, ALogP 2.07, HBA 5, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2)CC1
InChIKey: FPOAPVSGDGLPOJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 1.32, HBA 6, HBD 2, PSA 96.45, QED 0.8
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: KUASQOVMKYHRQP-HRAATJIYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 459.4, ALogP 5.56, HBA 3, HBD 1, PSA 69.96, QED 0.5
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Br)CC1
InChIKey: SZFLUDGFRFUFIF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.32, ALogP 2.08, HBA 6, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: CSCHTCLXDGSFOR-QMHKHESXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 459.4, ALogP 5.56, HBA 3, HBD 1, PSA 69.96, QED 0.5
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(Cl)cccc2Cl)CC1
InChIKey: CEEQUJHKPMIHJH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.32, ALogP 2.62, HBA 6, HBD 2, PSA 96.45, QED 0.72
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(F)cccc2Cl)CC1
InChIKey: LXXGACVLXZHDDN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.86, ALogP 2.11, HBA 6, HBD 2, PSA 96.45, QED 0.74
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: RUTVSQSSHDMKCW-QMHKHESXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.4, ALogP 5.56, HBA 3, HBD 1, PSA 69.96, QED 0.5
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(F)cccc2F)CC1
InChIKey: LQMNKCOKBBJKEL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.41, ALogP 1.6, HBA 6, HBD 2, PSA 96.45, QED 0.76
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(Cl)c1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QFWQTAKOHPUNGY-MGPUTAFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(F)ccc(F)c2Cl)CC1
InChIKey: DXKNEJDCEJAZNA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.85, ALogP 2.25, HBA 6, HBD 2, PSA 96.45, QED 0.67
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(Nc2ccccc2C(F)(F)F)CC1
InChIKey: AXIXUINDTJQLOD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.44, ALogP 2.37, HBA 6, HBD 3, PSA 99.25, QED 0.64
Compound (SMILES): CNC(=O)c1nccnc1NCC(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QJIXUHHAAIJEES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 1.37, HBA 6, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: GDCVFBMYGYPFIY-YCRPNKLZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: GJYFBGWPXHVUAZ-YCRPNKLZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VUPQOVCMLDKRTO-MGPUTAFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: DGLGSOVFFXQQCA-NPMXOYFQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VVSXNDPXUSHSID-UPCLLVRISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.87, ALogP 6.55, HBA 3, HBD 0, PSA 61.17, QED 0.36
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VWNILVMVTRRZKJ-IFXJQAMLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.29, ALogP 6.87, HBA 3, HBD 1, PSA 69.96, QED 0.34
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FYDYMDYJVCYTSA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.49, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: JFRLXWSNATVVAA-NPMXOYFQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 560.95, ALogP 6.94, HBA 3, HBD 1, PSA 69.96, QED 0.32
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VKQZPKBBQIUEAU-NPMXOYFQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 460.93, ALogP 5.18, HBA 3, HBD 1, PSA 69.96, QED 0.53
Compound (SMILES): CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: SLJLAMLGIDCDKP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as effect on intracellular calcium influx
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 2.34, HBA 5, HBD 0, PSA 73.82, QED 0.61
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HLFVJPGLRLFWJQ-KCWXNJEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 501.05, ALogP 6.57, HBA 3, HBD 1, PSA 69.96, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: LRNWPKUMWXTQRX-KCWXNJEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.05, ALogP 6.57, HBA 3, HBD 1, PSA 69.96, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc2ccccc12)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: CMZSISNWAUQXBO-AFMDSPMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.01, ALogP 6.06, HBA 3, HBD 1, PSA 69.96, QED 0.35