lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)C1(c2cccc3ccccc23)CCCCC1
InChIKey: UKMRWNNKRBSVIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 9248 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: GXDMUUDAPHURSU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1
InChIKey: VRVDHYBVMARMIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.32, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: DIOWQSMFSBKMCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human recombinant DAT expressed in COS-7 cells by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
InChIKey: CJRZFRLQNHKDCY-ZOWXZIJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat androgen receptor
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
InChIKey: FMZKGKLLLCYGJW-QWXGXRTQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.98, ALogP 7.37, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: FEKIYUBTGQLEBI-AMXDTQDGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 461.94, ALogP 6.58, HBA 3, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1
InChIKey: BQZKKRYIQPCEKF-HWRSSNJWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 502.01, ALogP 7.5, HBA 3, HBD 3, PSA 66.15, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: PEEQAQFTZGENDO-KUNJGFBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1
InChIKey: DIAWBONHWJRWKZ-QWXGXRTQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: NQOZPTYIJQUKTJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MOMPUOVKLQCIDO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: BDYLGPUIUMBDQP-CZTZKLFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.55, ALogP 3.3, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: inhibition of SYK
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of Cav3.3 (unknown origin) at holding potential (Vh) -80 mV and measured by whole-cell voltage-camp assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
Target: Voltage-dependent P/Q-type calcium channel subunit alpha-1A (SINGLE PROTEIN), Homo sapiens
UniProt: O00555
Assay: Inhibition of P/Q-type Cav2.1 at -80 mV holding potential by tandard voltage-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.39, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.43, ALogP -0.33, HBA 9, HBD 1, PSA 127.43, QED 0.76
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEIBXMZRLHAMLO-LANMVBEMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1506.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-FHILOCCJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1635.93
Compound (SMILES): O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 147.18, ALogP 0.97, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 assessed as inhibition of receptor internalization
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CXTMBWBHTXAOFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Inhibition of mGluR7
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.49, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: MGJFEYSWQNHPIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: UYOFBWPHHSPSSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GOWIOGNRWWZDKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from human GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.44, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: ADLYBSSJKFIGDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells by calcium flux assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA binary complex
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NWQVIYMBFIYAIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant/poly(rA)/oligo(dT) DNA binary complex
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.45, ALogP 7.41, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: WORXHPZHYHJBAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant/poly(rA)/oligo(dT) DNA binary complex
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIKey: CCEPCRZUBCXDIG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 496.57, ALogP 3.76, HBA 9, HBD 2, PSA 133.92, QED 0.43
Compound (SMILES): CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIKey: CCEPCRZUBCXDIG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.57, ALogP 3.76, HBA 9, HBD 2, PSA 133.92, QED 0.43
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1
InChIKey: WZVLQVVHYKFKAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinositol-4,5-bisphosphate as substrate and ATP measured after 15 mins by AlphaScreen competition assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.42, ALogP 1.44, HBA 9, HBD 1, PSA 106.18, QED 0.73
Compound (SMILES): CCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIKey: CCEPCRZUBCXDIG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.57, ALogP 3.76, HBA 9, HBD 2, PSA 133.92, QED 0.43
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer incubated for 30 mins by fluorospectrometer
Measurement: IC50 = 393.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: OCWYFYWZXXLIND-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ncc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: UIZLOCWDIYJMRY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: BXAPMBNECRYOIY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: REXNFLCGRFWSTO-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MQWYRZOYJKGVFJ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.5, ALogP 5.63, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MDGNQMAYLSQIRS-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.49, ALogP 5.02, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ZUFUTXGOVRMEQA-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 393.42, ALogP 4.55, HBA 7, HBD 1, PSA 78, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: ZFLZIPAIKWZUSL-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2N(C)C)cn1
InChIKey: ODNZWAHAPAWQBC-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.52, ALogP 5.62, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2-c2ccccc2)cn1
InChIKey: AJQPFWLUWDHKQO-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.3
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2C)cn1
InChIKey: LXUGEDPOWJIMOV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 5.86, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2Cl)cn1
InChIKey: KSXKPSRWWDZCFL-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.89, ALogP 6.21, HBA 4, HBD 1, PSA 42.74, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: JTOQQOUDTWWNBM-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.5, ALogP 5.95, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2OC(C)C)cn1
InChIKey: YBLMUAJROLCROR-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.53, ALogP 6.34, HBA 5, HBD 1, PSA 51.97, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1cc(C)ns1
InChIKey: KLYGHFLJLWYYNI-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.53, ALogP 6.5, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnnc1
InChIKey: UAHGFKVJYBCXCK-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.46, ALogP 5.53, HBA 5, HBD 1, PSA 59.93, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1sc(C)nc1C
InChIKey: QVRIPQOOVMQPMR-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.55, ALogP 6.81, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
InChIKey: OHVTZEBCMPVYRS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.5, ALogP 6.44, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(CC)cc21
InChIKey: BZFUHGHGMPRYNR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.93, ALogP 7.37, HBA 1, HBD 0, PSA 4.93, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)CO)cc21
InChIKey: XHJTXNMFHJEGJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.95, ALogP 6.9, HBA 2, HBD 1, PSA 25.16, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)NS(C)(=O)=O)cc21
InChIKey: DXSABMOADCQBAV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 463.04, ALogP 5.99, HBA 4, HBD 1, PSA 68.17, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(O)cc21
InChIKey: YKLDNHOPFKEADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.43, ALogP 5.86, HBA 2, HBD 1, PSA 25.16, QED 0.54
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(O)C(F)(F)F)cc21
InChIKey: RBFVOYOTNMDCIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.48, ALogP 6.46, HBA 3, HBD 1, PSA 34.39, QED 0.39
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC#N)cc21
InChIKey: JCSMLAPLLKTZII-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 334.46, ALogP 6.06, HBA 3, HBD 0, PSA 37.95, QED 0.45
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCS(=O)(=O)O)cc21
InChIKey: BEUBNLLZYYRDHQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 403.54, ALogP 5.42, HBA 4, HBD 1, PSA 68.53, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCO)cc21
InChIKey: SSDNYCSBEFGZCJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.48, ALogP 5.53, HBA 3, HBD 1, PSA 34.39, QED 0.49
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN(C)C)cc21
InChIKey: YNYWHWDEGPWQIS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.55, ALogP 6.1, HBA 3, HBD 0, PSA 17.4, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCNC=O)cc21
InChIKey: VXTOMGNCYHMCBK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.51, ALogP 5.28, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc21
InChIKey: ODCHUJYIVGJQKV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.51, ALogP 7.01, HBA 4, HBD 0, PSA 51.54, QED 0.2
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21
InChIKey: NKJRLYBQJCAGMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 381.47, ALogP 5.43, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(CCC(=O)O)c(OCC(=O)O)cc21
InChIKey: ZVEJTPACEWXXBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 5.64, HBA 4, HBD 2, PSA 88.76, QED 0.35
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(CO)c(OCCO)cc21
InChIKey: MXZYMNLSQPAQTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.51, ALogP 5.02, HBA 4, HBD 2, PSA 54.62, QED 0.47
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCc3ccccc3)cc21
InChIKey: JXZFLDHLLXGLQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.06, ALogP 8.66, HBA 3, HBD 0, PSA 31.23, QED 0.16
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OC)cc21
InChIKey: CRWYRFRHYWAFHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.96, ALogP 7.08, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCC)cc21
InChIKey: DWSPIBRQLOFBAG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.99, ALogP 7.48, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC)cc21
InChIKey: NOKJUWYVFDXNGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.49, ALogP 5.71, HBA 4, HBD 0, PSA 40.46, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)(C)C)cc21
InChIKey: MIHHRPFVINHQPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.57, ALogP 6.88, HBA 4, HBD 0, PSA 40.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21
InChIKey: LTDTZMJWUVQVQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.57, ALogP 6.73, HBA 4, HBD 0, PSA 40.46, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21
InChIKey: AKOXZFJZEKKQHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.5, ALogP 5.52, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC)cc21
InChIKey: HHBHKIVNROYFAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.52, ALogP 6.1, HBA 4, HBD 0, PSA 40.46, QED 0.3
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21
InChIKey: LCGBKYAJFCQAAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.54, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: OCWYFYWZXXLIND-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ncc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: UIZLOCWDIYJMRY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: BXAPMBNECRYOIY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: REXNFLCGRFWSTO-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MQWYRZOYJKGVFJ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 5.63, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MDGNQMAYLSQIRS-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.49, ALogP 5.02, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ZUFUTXGOVRMEQA-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.42, ALogP 4.55, HBA 7, HBD 1, PSA 78, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: ZFLZIPAIKWZUSL-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2N(C)C)cn1
InChIKey: ODNZWAHAPAWQBC-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 5.62, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2-c2ccccc2)cn1
InChIKey: AJQPFWLUWDHKQO-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.3