lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21
InChIKey: MKLNVNFIBKVSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.38, ALogP 1.61, HBA 8, HBD 3, PSA 108.98, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncc3)nc(Cl)nc21
InChIKey: XHQWRFBWWQYEAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21
InChIKey: SHGWYRLLDXZMHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccccn3)nc(Cl)nc21
InChIKey: HDYWXTKTEYTFNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): Nc1nc(N2CCNCC2)c2cc(-c3ccc(F)cc3)[nH]c2n1
InChIKey: GNWGWEURGWIICQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 84660 nM (pChEMBL 4.070000171661377)
Descriptors: MW 312.35, ALogP 1.76, HBA 5, HBD 3, PSA 82.86, QED 0.67
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl
InChIKey: XYIJQMZUCQCNMO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 371.86, ALogP 5.16, HBA 3, HBD 1, PSA 51.46, QED 0.61
Compound (SMILES): Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIKey: WDWZXNZFJUGMSF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 359.43, ALogP 5.04, HBA 3, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): Cc1c(C(=O)O)oc2c(C)cccc12
InChIKey: KUEJSYJMMRPGTH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 190.2, ALogP 2.75, HBA 2, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c(C(=O)O)oc2c1C
InChIKey: VJKQDNBXKMSKKV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 204.22, ALogP 3.06, HBA 2, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): Cc1cccc2c(-c3ccccc3)c(C(=O)O)[nH]c12
InChIKey: OSOLISRTJWBBIW-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 251.28, ALogP 3.84, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Cc1cc(OCCC(=O)O)cc(C)c1Cl
InChIKey: OEIJOSOCXFPJQX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 228.67, ALogP 2.81, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): c1ccc2c(CSc3ncn[nH]3)cccc2c1
InChIKey: ULTUFXIBAOPILK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCc1cccc2ccccc12
InChIKey: YHJPBXFIHDAQRI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 332.42, ALogP 5.54, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCCc1cccc2ccccc12
InChIKey: QDTXDGOGBYEEKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 5495 nM (pChEMBL 5.260000228881836)
Descriptors: MW 346.45, ALogP 5.93, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: WEKMYYBVUYSISQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.45, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCc1cccc2ccccc12
InChIKey: IRIRYEAKZCFSIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.36, ALogP 5.07, HBA 2, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCCc1cccc2ccccc12
InChIKey: FJJCJILQICJOAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 330.38, ALogP 5.46, HBA 2, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: XCFJIAWXXGRBEJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 346.38, ALogP 5.3, HBA 3, HBD 1, PSA 59.67, QED 0.48
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIKey: KWGVHWHFCFSQAZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 226.68, ALogP 3.56, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: LVVYZSPKMRDDBP-QKUYTOGTSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 764.97, ALogP 0.28, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: YTDSLMKSSLBQNG-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 779, ALogP 0.67, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: SBLVHEUBRCDYMQ-ZTTXAYQISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 793.03, ALogP 1.06, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: OZTHMHANIFLDRK-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 785.05, ALogP 1.4, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2Cl)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: XSBPMQOYVMBOAJ-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 813.44, ALogP 1.32, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: AIJSBVATDDCJPZ-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 813.44, ALogP 1.32, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: XZEMBYGHCFKQPN-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 813.44, ALogP 1.32, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): Cc1cccc(C[C@@H]2NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: JAZKVVYYSNMTEY-ZTTXAYQISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 793.03, ALogP 0.98, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: NZEMZUWYAUUNJU-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 847, ALogP 1.69, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1cnn[nH]1
InChIKey: KNZRWRDSESFSHQ-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[nH]1
InChIKey: XTXCNHNANZALFA-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560, ALogP 3.07, HBA 8, HBD 1, PSA 128.31, QED 0.49
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1
InChIKey: NLGAWGAZPPANQI-NVVBAYIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 559.01, ALogP 3.67, HBA 7, HBD 1, PSA 115.42, QED 0.49
Compound (SMILES): O=C(O)CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: ZPMAVVZDYBVVFM-VPKVUBIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.99, ALogP 2.97, HBA 7, HBD 1, PSA 124.04, QED 0.56
Compound (SMILES): O=S(=O)(CCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: RRGXJPZFCIIKFN-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537, ALogP 2.88, HBA 7, HBD 1, PSA 106.97, QED 0.58
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC(F)(F)F
InChIKey: ZJPZMPHSVPDESN-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.97, ALogP 4.45, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: OWLJBJDBXDCLSB-VHFSOBRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.95, ALogP 4.41, HBA 6, HBD 0, PSA 86.74, QED 0.5
Compound (SMILES): CCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: WVWQKOCHURDLCA-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.53
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)c(C#N)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OPPMCPZQRYQBQO-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.55, ALogP 2.61, HBA 8, HBD 0, PSA 134.32, QED 0.58
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(F)c(F)c3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JTAZCTOJXHUDNF-FPSMJMQUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.51, ALogP 3.14, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: MLWGZDGBSJDMEV-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.54, ALogP 2.74, HBA 7, HBD 0, PSA 110.53, QED 0.62
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Br)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: OEDGPKOJXFRUSK-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 551.43, ALogP 3.63, HBA 6, HBD 0, PSA 86.74, QED 0.56
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: DGRSGSKYRNNKNH-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 540.53, ALogP 3.89, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: WWKKOAKRYQQEBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal His6-tagged human TNKS2 (946 to 1162 amino acid residues) after 60 mins by autoparsylation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.48, ALogP 3.76, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): O=C(c1cc(O)ccc1O)c1coc2ccc(O)cc12
InChIKey: UEKVXBPOFPTXNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using 31.25 uM ac-RHKKac-AMC and 750 uM NAD+ as substrate after 45 mins by fluorometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.24, ALogP 2.78, HBA 5, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc12
InChIKey: YCOKHAVJXYWKKF-NSJVFKKDSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 679.87, ALogP 2.12, HBA 8, HBD 11, PSA 243.5, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1cnc[nH]1
InChIKey: FEYRRUYUQQFBJS-KCWPFWIISA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 630.8, ALogP 0.36, HBA 9, HBD 11, PSA 256.39, QED 0.05
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(O)cc1O
InChIKey: LQHSBNNGMKEJQT-PKTZIBPZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 622.77, ALogP -0.26, HBA 9, HBD 11, PSA 265.01, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1
InChIKey: SMAWIOJONBFWHL-RPWUZVMVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 589.79, ALogP -0.27, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1
InChIKey: XHXWNLOWNLQCBY-RPWUZVMVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCCCCNCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccccc1O
InChIKey: PCGUTNAWSQKDAL-PKTZIBPZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 605.78, ALogP -0.56, HBA 8, HBD 10, PSA 250.57, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc12
InChIKey: FEZLLOGEGFNFBX-NSJVFKKDSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 679.87, ALogP 2.12, HBA 8, HBD 11, PSA 243.5, QED 0.04
Compound (SMILES): N=C(N)NCC[C@@H](N)C(=O)NCCCCCNCCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1cnc[nH]1
InChIKey: GPKAPPWMCNVGKQ-KCWPFWIISA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte assessed as glutamate-induced current at holding potentials from -80 to -40 mV by two electrode voltage clamp analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 630.8, ALogP 0.36, HBA 9, HBD 11, PSA 256.39, QED 0.05
Compound (SMILES): COc1cc2cc(C(=O)OCC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: PUJKZFISJDXMJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.49, ALogP 3.88, HBA 7, HBD 0, PSA 78.21, QED 0.41
Compound (SMILES): COc1cc2cc(NC(=O)[C@H]3CCC[C@@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Mixed-type reversible inhibition of bovine acetylcholinesterase using S-acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): CN(CCCOc1cc2ccccc2oc1=O)Cc1ccccc1
InChIKey: QIXRQPHEQBAFPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.39, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1oc2ccccc2cc1OC1CCN(Cc2ccccc2)CC1
InChIKey: DVFZOOLUKVYDFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.4, ALogP 3.84, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): COc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: IYQZVACOXVKLHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.48, ALogP 4.1, HBA 6, HBD 0, PSA 61.14, QED 0.55
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1OC(C)=O)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: GLRJJXPRWYHFGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.4, ALogP 3, HBA 6, HBD 0, PSA 57.23, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OCO5)ccc1OC(C)=O
InChIKey: YGVKBBMLEFBXOS-WEVVVXLNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.57, ALogP 4.63, HBA 9, HBD 0, PSA 92.76, QED 0.25
Compound (SMILES): COc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: OCHYIOQLUNYHOD-IMBIOGTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.51, ALogP 0.26, HBA 10, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): COc1ccc2c(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: OCHYIOQLUNYHOD-YWXKLJOMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.51, ALogP 0.26, HBA 10, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: DKBYSDUFSXFXMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc(O)c(O)cc3C1C2
InChIKey: HNESGTKRCNCDKX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.83
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JWXMDDYGPYXPTG-OKLMERJJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 978.32, ALogP 3.33, HBA 15, HBD 8, PSA 239.02, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JQEPLLKWJNPGOV-DQNHPMBPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1028.74
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JWRBTZXGCWFRMT-DQNHPMBPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1012.28
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: KLQXKVVORUMPQO-BPCOMGTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 994.29, ALogP 3.06, HBA 15, HBD 8, PSA 239.02, QED 0.12
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: YKYOTYALBAOVGN-BSQMPCMFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 978.29, ALogP 4.09, HBA 14, HBD 7, PSA 218.79, QED 0.13
Compound (SMILES): O=C1Nc2cc(C(CO)NCc3ccccc3)ccc2C(c2ccccc2)=N[C@H]1c1ccccc1
InChIKey: GKOVDJKWFAKAGL-ACEFPKFPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing modified BACE cleavage sequence of APP, NFEV and K612V mutation
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 461.57, ALogP 5.04, HBA 4, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cc(C(CO)NCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: LKLJXPROGULUMH-HTIIIDOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing modified BACE cleavage sequence of APP, NFEV and K612V mutation
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(N[C@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: DZUXVCBPFLNAAX-HTIIIDOHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing modified BACE cleavage sequence of APP, NFEV and K612V mutation
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1C(=O)c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: DZUXVCBPFLNAAX-ICBMVRCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing modified BACE cleavage sequence of APP, NFEV and K612V mutation
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 613.71, ALogP 6.35, HBA 6, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): CCc1cccc(C[C@@H]2NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: RFDRHLXNRZDBHI-LJADHVKFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 807.05, ALogP 1.23, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): CC(C)Cc1cccc(C[C@@H]2NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)C3(CCC3)NC(=O)[C@@H]3CCCN3C2=O)c1
InChIKey: PINHORIOZLJPKK-XYPUQJIVSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 835.11, ALogP 1.87, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccccc3)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: OWRVVYJQBVAHMZ-LQWITFIISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 855.1, ALogP 2.34, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: TVAINPANFRVZHB-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 796.99, ALogP 0.81, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2F)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: OQTOBSXIFPJPQQ-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 796.99, ALogP 0.81, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: PZCALYDOLMJZDT-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 796.99, ALogP 0.81, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZOOBCIOVQOQBKG-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 814.98, ALogP 0.95, HBA 8, HBD 8, PSA 244.94, QED 0.12