lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: GCOUBMRQKZVBLN-OAQYLSRUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 546.58, ALogP 3.3, HBA 8, HBD 6, PSA 192.55, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1
InChIKey: VONRMZQOIJRIBX-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 516.56, ALogP 3.94, HBA 7, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIKey: QOJVSMMGUMUYEI-OAQYLSRUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human F7a using D-Ile-Pro-Arg-AFC as substrate after 3 mins
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 534.57, ALogP 2.94, HBA 7, HBD 5, PSA 180.94, QED 0.28
Compound (SMILES): C[C@@H]1[C@@H]([C@@H](C)CCCc2cccc(O)c2)O[C@@]23C[C@@H]1OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C
InChIKey: XSJFPSCYMJFDNI-QGKMEOSMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of [3H]PDBu from PKCgamma C1A domain (unknown origin)
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 562.7, ALogP 4.24, HBA 9, HBD 3, PSA 131.75, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)N1CCC2(CCCC2)C1
InChIKey: OJVHRVLPSCDXSQ-CALCHBBNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.47, ALogP 2.84, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin) by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 587.49 nM (pChEMBL 6.230000019073486)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO-K1 cells by radioligand competitive binding analysis
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: YJWLCIANOBCQGW-HZJYTTRNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.59, ALogP 7.12, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): O=C(N1C[C@@H]2CN(c3ccccn3)C[C@@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: RIYSYRWQPZAUDK-CAZKFNJPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.49, ALogP 3.19, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin) by FLIPR assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2S receptor expressed in CHO-K1 cells by radioligand competitive binding analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-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) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2S receptor expressed in CHO-K1 cells by radioligand competitive binding analysis
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
InChIKey: ORJVQPIHKOARKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)c3c2C1Cc1ccccc1-3
InChIKey: SYKWSIUDXOQIDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-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) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-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 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-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 [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: QBWUMDIDUYZQRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1-n1cnc(C)c1
InChIKey: IKCLWBGAOUNCME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KUOHWTCUNBPJRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)nn2C)ccc1-n1cnc(C)c1
InChIKey: LRWFOCKAIANSCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ULDVTZVRDDAQRX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 3.88, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DFWJIDMYRGARJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.42, ALogP 3.71, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KXQWLNWCPYKMGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: AMJCTDBATIKENQ-YRDFTBLNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)-mediated incorporation of gamma33P into substrate after 20 mins by scintillation counting analysis in presence of 33P-ATP
Measurement: IC50 = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 448.38, ALogP -0.4, HBA 11, HBD 7, PSA 186.37, QED 0.24
Compound (SMILES): O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1
InChIKey: KJIWCKSQHHNTTL-CTAUWVKESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)-mediated incorporation of gamma33P into substrate after 20 mins by scintillation counting analysis in presence of 33P-ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.4, ALogP -1.22, HBA 11, HBD 7, PSA 186.37, QED 0.29
Compound (SMILES): C/C=C(\C(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: HNCLEZKNPBHHDO-BASWHVEKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 234.3, ALogP 1.78, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: NCWHLVDRDBQEIS-PQMHYQBVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 262.35, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C1CCCCC1
InChIKey: GMNMCZLPFOHBOV-CFZMTHNTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.42, ALogP 3.34, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: NJIAUXVFZOOXDJ-DXNYSGJVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 291.35, ALogP 0.89, HBA 4, HBD 4, PSA 104.45, QED 0.44
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: OPZIEWUCAYKXKA-CPSFFCFKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.41, ALogP 1.53, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): C/C=C1\C(=O)N(CC(=O)O)C(=O)N(Cc2ccc(NC(=O)CN)cc2)C1C(C)C
InChIKey: PHAATYRRJDAOHG-TVPGTPATSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 1.4, HBA 5, HBD 3, PSA 133.04, QED 0.59
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(NC(=O)CN)cc1)C(C)C
InChIKey: DVHYCJSDRSSPME-TVPGTPATSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.46, ALogP 0.85, HBA 5, HBD 5, PSA 133.55, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CWAHAVYVGPRZJU-XUXIUFHCSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.62, ALogP -5.8, HBA 10, HBD 11, PSA 342.32, QED 0.04
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-HXBUSHRASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
InChIKey: ZOODZYUWJGCNEZ-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.4, ALogP 1.43, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: AMJCTDBATIKENQ-YRDFTBLNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 22320 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.38, ALogP -0.4, HBA 11, HBD 7, PSA 186.37, QED 0.24
Compound (SMILES): O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1
InChIKey: KJIWCKSQHHNTTL-CTAUWVKESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 44440 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.4, ALogP -1.22, HBA 11, HBD 7, PSA 186.37, QED 0.29
Compound (SMILES): C/C=C(\C(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: HNCLEZKNPBHHDO-BASWHVEKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.3, ALogP 1.78, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: NCWHLVDRDBQEIS-PQMHYQBVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 262.35, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.54
Compound (SMILES): C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C1CCCCC1
InChIKey: GMNMCZLPFOHBOV-CFZMTHNTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.42, ALogP 3.34, HBA 3, HBD 3, PSA 75.35, QED 0.56
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(C)NCc1ccc(N)cc1
InChIKey: NJIAUXVFZOOXDJ-DXNYSGJVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.35, ALogP 0.89, HBA 4, HBD 4, PSA 104.45, QED 0.44
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(N)cc1)C(C)C
InChIKey: OPZIEWUCAYKXKA-CPSFFCFKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.41, ALogP 1.53, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): C/C=C1\C(=O)N(CC(=O)O)C(=O)N(Cc2ccc(NC(=O)CN)cc2)C1C(C)C
InChIKey: PHAATYRRJDAOHG-TVPGTPATSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 1.4, HBA 5, HBD 3, PSA 133.04, QED 0.59
Compound (SMILES): C/C=C(\C(=O)NCC(=O)O)C(NCc1ccc(NC(=O)CN)cc1)C(C)C
InChIKey: DVHYCJSDRSSPME-TVPGTPATSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.46, ALogP 0.85, HBA 5, HBD 5, PSA 133.55, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CWAHAVYVGPRZJU-XUXIUFHCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 614.62, ALogP -5.8, HBA 10, HBD 11, PSA 342.32, QED 0.04
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-HXBUSHRASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
InChIKey: ZOODZYUWJGCNEZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 361.4, ALogP 1.43, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 925.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIKey: WWLIISZAGFGMDE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.47, ALogP 2.6, HBA 5, HBD 3, PSA 84.23, QED 0.47
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)[C@@H](C)S
InChIKey: IMIDYBQMXWFUIG-CQSZACIVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UMZVBZDHGKJFGQ-LLLAAFKUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.62, ALogP -5.29, HBA 10, HBD 11, PSA 319.46, QED 0.04
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: QBWUMDIDUYZQRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1-n1cnc(C)c1
InChIKey: IKCLWBGAOUNCME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KUOHWTCUNBPJRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)nn2C)ccc1-n1cnc(C)c1
InChIKey: LRWFOCKAIANSCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ULDVTZVRDDAQRX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 3.88, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DFWJIDMYRGARJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.42, ALogP 3.71, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KXQWLNWCPYKMGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: QBWUMDIDUYZQRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1-n1cnc(C)c1
InChIKey: IKCLWBGAOUNCME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KUOHWTCUNBPJRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)nn2C)ccc1-n1cnc(C)c1
InChIKey: LRWFOCKAIANSCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ULDVTZVRDDAQRX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 3.88, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DFWJIDMYRGARJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.42, ALogP 3.71, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KXQWLNWCPYKMGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45