lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2ccn(CC3CCCCC3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: APNCHNPXBSTDKE-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.65, ALogP 5.72, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3F)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: BBYUTVUIMAGYDW-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 531.6, ALogP 5.33, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: RTDOCGJRLLGHRA-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 527.63, ALogP 5.5, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3C#N)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: NBDDZFPMRAAKFW-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 538.62, ALogP 5.06, HBA 8, HBD 1, PSA 118.07, QED 0.32
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3C(F)(F)F)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HCESEAYWJXZRBP-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 581.6, ALogP 6.21, HBA 7, HBD 1, PSA 94.28, QED 0.25
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3OC(F)(F)F)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HSLSRQGULQKHNQ-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 597.6, ALogP 6.09, HBA 8, HBD 1, PSA 103.51, QED 0.24
Compound (SMILES): CCc1nc2ccn(Cc3cccc(F)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: JLNFWGWIKOBDNT-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 531.6, ALogP 5.33, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3cccc(C)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: LUULXVDREBHUFH-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.63, ALogP 5.5, HBA 7, HBD 1, PSA 94.28, QED 0.31
Compound (SMILES): CCc1nc2ccn(Cc3cccc(C(F)(F)F)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: YUIAYRGCSUGVPK-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 581.6, ALogP 6.21, HBA 7, HBD 1, PSA 94.28, QED 0.25
Compound (SMILES): CCc1nc2ccn(Cc3ccccn3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: XHLKCEYNQMCDRS-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.59, ALogP 4.59, HBA 8, HBD 1, PSA 107.17, QED 0.35
Compound (SMILES): Nc1nc(-c2cc3c(s2)-c2ccccc2OCC3)c(-c2ccccc2Cl)s1
InChIKey: CQGQYJNSZWNZBN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 410.95, ALogP 6.38, HBA 5, HBD 1, PSA 48.14, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(-c2cc3c(s2)-c2ncccc2OCC3)c(-c2ccccc2Cl)[nH]1
InChIKey: RQIONNMMALFGKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 1.4 nM (pChEMBL 8.854000091552734)
Descriptors: MW 436.92, ALogP 5.41, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2cc3c(s2)-c2ccccc2OCC3)n1-c1ccccc1Cl
InChIKey: VLELMFMUCAYCRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.87, ALogP 4.54, HBA 5, HBD 1, PSA 59.91, QED 0.54
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCCCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: AJLLHPKYDCMVMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): NCc1ccc(CNC(=O)C(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HSGKBGCFILFOAC-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant BACE2 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.56, ALogP 5.46, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): NCc1ccc(CNC(=O)Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1
InChIKey: CFZPYKOAYUTDGC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 466.43, ALogP 5.71, HBA 2, HBD 2, PSA 55.12, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cccc4ccccc34)cc21
InChIKey: XIKCSOSQBVZUIJ-MFMCTBQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-MFMCTBQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-LMSSTIIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat DOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AHWVRZQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-BDYUSTAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-JDXGNMNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-YTMVLYRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: DGPDTKNMPXWENB-ITNPDYSASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): Nc1c(C(=O)O)c2nc3c(C(=O)O)cccc3oc-2cc1=O
InChIKey: FSBKJYLVDRVPTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminus 6X-histidine-tagged indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as inhibition of L-tryptophan to N-formylkynurenine formation measured as residual enzyme activity incubated for 15 mins prior to substrate addition measured after 30 mins by UV-vis spectrophotometric analysis relative to DMSO-treated control
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.23, ALogP 1.27, HBA 6, HBD 3, PSA 143.72, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccccc2[nH]1
InChIKey: JPDWPGOJRJFVMZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.52, ALogP 5.43, HBA 3, HBD 1, PSA 72.78, QED 0.48
Compound (SMILES): NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IALQIJQBPONWBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 473.49, ALogP 0.59, HBA 10, HBD 1, PSA 118.53, QED 0.57
Compound (SMILES): CC(=O)NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: NUFWPWRXVWPYQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 515.53, ALogP 0.77, HBA 10, HBD 1, PSA 121.61, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K-alpha Q589D mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K-alpha Q589D mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QGQJNXQVPVENJB-LPHOPBHVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K-alpha Q589D mutant (unknown origin) expressed in baculovirus infected Sf21 cells assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 529.6, ALogP 2.01, HBA 10, HBD 1, PSA 118.53, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: MHGMEBPPOVMOGK-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 1.91, HBA 11, HBD 2, PSA 138.76, QED 0.33
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: RHXSBAVYCAXUKN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.55, ALogP 1.39, HBA 10, HBD 1, PSA 104.54, QED 0.54
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: ATJCRSZHSTUDOS-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.61, ALogP 1.09, HBA 11, HBD 2, PSA 144.55, QED 0.38
Compound (SMILES): NCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QRMZTRMRHZQBPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BCGKFGZVBFCDPM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 501.54, ALogP 1.24, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IJFZMPCDFUOOOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.54, ALogP 1.19, HBA 10, HBD 0, PSA 95.75, QED 0.49
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1
InChIKey: JKTMEYXRCJFWAI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 326.83, ALogP 5.02, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)C(F)C2)CC1
InChIKey: UVNVDXZOLDWJKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 422.55, ALogP 3.89, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CC3CC(n4c(=O)[nH]c5ccccc54)CC3C2)CC1
InChIKey: QRRQQYRPTIHQKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 4.19, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIKey: GRLHAVISXZHNTO-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 2.92, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1
InChIKey: YXZLBQTXTXILMV-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1C(F)(F)F
InChIKey: XGMZCYSFQVYLAH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.43, ALogP 4.19, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIKey: KSSHDSRUZZMQAH-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 418.46, ALogP 4.58, HBA 4, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): C[C@](N)(CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: FDNAXNKZGRCNLU-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.5, ALogP 5.99, HBA 4, HBD 3, PSA 101.23, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: IYBAVFGDFPBGFB-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 481.47, ALogP 5.82, HBA 4, HBD 3, PSA 101.23, QED 0.29
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-UNMCSNQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as LPS-induced PGE2 production incubated 15 mins prior to LPS challenge measured after 24 hrs by EIA
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-IFMALSPDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-RBBKRZOGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1COc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: FNGMKPWLZXNWOD-NQIIRXRSSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.97, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): O=C(N[C@H]1CC[C@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-SAZUREKKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 > 19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-AKAXFMLLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: RHVOATXSWKOVKB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.85, ALogP 3.76, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: LRKGQBKBMALHOE-RVWIWJKTSA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.54, ALogP 4.59, HBA 5, HBD 2, PSA 70.15, QED 0.54
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C1
InChIKey: ZTHPXRKJHZNDEX-WBANQOEISA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.54, ALogP 3.69, HBA 6, HBD 3, PSA 90.38, QED 0.48
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: FCRCLSDNFGBESZ-CIEDQVTBSA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: UVNOHJFVSYGPNY-CIEDQVTBSA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: PCWCPRLYGHIJBK-QXONSOMPSA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.56, ALogP 4.77, HBA 7, HBD 3, PSA 90.38, QED 0.37
Compound (SMILES): N#Cc1cc(NCC(=O)NC2CN([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc2n1
InChIKey: PLXXDDSZFXMDTO-XZMJRDFISA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.58, ALogP 3.62, HBA 8, HBD 3, PSA 114.17, QED 0.45
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCO/N=C(\Cc2ccccc2F)c2ccccc2F)C1
InChIKey: RGZZLDNRXMBACV-SZTNPAGBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of GAT-1 in rat brain homogenate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.44, ALogP 3.72, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3cccc4ccccc34)cc12
InChIKey: VHWGAQUWEXQEGN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.4, ALogP 4.4, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: HOTNCLIOOMCVME-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 342.44, ALogP 4.92, HBA 2, HBD 2, PSA 51.04, QED 0.52
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: QIXHONYXMGWOAK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.44, ALogP 5.04, HBA 3, HBD 2, PSA 60.27, QED 0.49
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: IJFIYHRPOLPCNP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.47, ALogP 4.92, HBA 4, HBD 2, PSA 69.5, QED 0.4
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc12
InChIKey: BBDBBBAWSXDMFZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 433.46, ALogP 4.83, HBA 6, HBD 2, PSA 112.64, QED 0.21
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4[N+](=O)[O-])cc3)cc12
InChIKey: BCMSOKKQWPEPDS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.46, ALogP 4.83, HBA 6, HBD 2, PSA 112.64, QED 0.21
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: ZJFBXAWZKFFGEY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 400.48, ALogP 5.31, HBA 3, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: YLFRKGKXHLYFCJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 416.48, ALogP 5.44, HBA 4, HBD 2, PSA 72.58, QED 0.4
Compound (SMILES): COC(=O)NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: LGVIZVIHBNKWPQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.5, ALogP 5.32, HBA 5, HBD 2, PSA 81.81, QED 0.32
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12
InChIKey: LPRQPTZPJQXJBU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.45, ALogP 5.22, HBA 2, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCc3cccc(Oc4ccccc4)c3)cc12
InChIKey: FHLURVQTWPLGJM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 5.35, HBA 3, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): O=C(O)NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12
InChIKey: KVJDOWCFYMTZCC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.48, ALogP 5.23, HBA 4, HBD 3, PSA 92.81, QED 0.3
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: IUWVJCIEWSQGHH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(OCc3ccc4ccccc4c3)cc12
InChIKey: UBHBUEDQVADLKZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H aminopeptidase activity using Ala-p-nitroanilide as substrate incubated for 2 mins prior to substrate addition measured for 15 mins by spectrophotometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.4, ALogP 4.4, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4ccccc4oc3=O)cn12
InChIKey: BIBMGOMAPOAXCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.44, ALogP 2.97, HBA 7, HBD 1, PSA 107.67, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Cl)ccc4oc3=O)cn12
InChIKey: XMZKFAPDXBPXLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 11.37 nM (pChEMBL 7.940000057220459)
Descriptors: MW 431.88, ALogP 3.62, HBA 7, HBD 1, PSA 107.67, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Br)ccc4oc3=O)cn12
InChIKey: AWNHWELMVPGCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.95 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.33, ALogP 3.73, HBA 7, HBD 1, PSA 107.67, QED 0.39
Compound (SMILES): COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)OC
InChIKey: STTSHEDSPVREJI-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 536.53, ALogP 4.26, HBA 7, HBD 2, PSA 110.8, QED 0.41
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: JWZSSEWMVYKYKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 592.67, ALogP 5.21, HBA 6, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)c(C)sc21
InChIKey: AFIXFFULGZXNJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.63, ALogP 5.57, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2ncnc12
InChIKey: RGXIGVIQTHRPTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.5, ALogP 2.78, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XWPJLGDKHKMXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.59, ALogP 4.45, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: VRJHLQCRQKFOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: AIAGUSOMSQCWDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.49, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: LQIDSALQLDMRCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: XKFBHGPWMSXLFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 4517 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 1, PSA 68.92, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(CC)nn(C)c21
InChIKey: SFIYKAOEKVQMFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 372.51, ALogP 3.55, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(CC)nn(C)c21
InChIKey: JGBRLAUJLHTDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.59, ALogP 4.19, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: LHMQBWFULYGLMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 4033 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.57, ALogP 4.29, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: HVARCGCHTAQUHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3753 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.64, ALogP 4.92, HBA 5, HBD 1, PSA 68.92, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cnn(C)c21
InChIKey: JLRWXZDRAZQWDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.46, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cnn(C)c21
InChIKey: MNNZEZWGQJQHEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.49, ALogP 3.38, HBA 5, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cnn(C)c21
InChIKey: PUUYIGONXWIUKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 4752 nM (pChEMBL 5.320000171661377)
Descriptors: MW 396.54, ALogP 3.62, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: WVICZDPAZBDYEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.57