lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1
InChIKey: LDQWXAQCCSMWHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 535.54, ALogP 3.52, HBA 9, HBD 2, PSA 176.52, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(/N=N/c4c(O)ccc5ccccc45)c3)c(-c3ccccc3)c2C(=O)O)cc1
InChIKey: AJFXLKSSDJFGGM-BSRQYYOTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 632.66, ALogP 6.41, HBA 9, HBD 4, PSA 189.33, QED 0.14
Compound (SMILES): COc1ccc2c(c1)oc1c(N)ncnc12
InChIKey: BXPKEYOXQGAPPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 215.21, ALogP 1.97, HBA 5, HBD 1, PSA 74.17, QED 0.67
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccccc3)ncnc12
InChIKey: JLQHQWRZKXQISY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 4.13, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(C)cc3)cccc12
InChIKey: JVIIZMHUVPRWBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 5.65, HBA 3, HBD 1, PSA 34.4, QED 0.53
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cccc(C)c3)ncnc12
InChIKey: DNYUFWWQVFGQFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncnc3c2oc2cc(OC)ccc23)cc1
InChIKey: PCQCTXISGSYMGU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.34, ALogP 4.14, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3ccc(OC)c(OC)c3)ncnc12
InChIKey: QDTDORITSDQCDM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 4.15, HBA 7, HBD 1, PSA 78.64, QED 0.58
Compound (SMILES): COc1cc(Cc2cccc3c2oc2cc(OC)ccc23)cc(OC)c1
InChIKey: FTMKFSWUCIFSGJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 5.2, HBA 4, HBD 0, PSA 40.83, QED 0.5
Compound (SMILES): COc1ccc2c(c1)oc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12
InChIKey: LPGMUDUHRONYBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A-GST expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 4.15, HBA 8, HBD 1, PSA 87.87, QED 0.53
Compound (SMILES): O=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccccc1
InChIKey: CNJNWDNCFPGKQS-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 435.52, ALogP 6.55, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl
InChIKey: GFWMYYSJLSUPMD-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 374.89, ALogP 5.88, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3cccc(Cl)c23)cc(C)c1Cl
InChIKey: FHXIXEGPMANBQN-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 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2cccc(Cl)c2c1CCCOc1cccc2ccccc12
InChIKey: JJQKEUXKXRKWFY-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 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: LDHKTVULLKPADL-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: COLLXPQODXVGIQ-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3c(Cl)cccc23)cc(C)c1Cl
InChIKey: HPLRRUUZIYNNGV-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12
InChIKey: GFMJEGDNVUKJGC-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)oc3ccccc23)cc(C)c1Cl
InChIKey: QKZLMJPWPQVNSW-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 358.82, ALogP 5.41, HBA 3, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)ccc1Cl
InChIKey: ZSWWJMJGPVWUMG-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 343.81, ALogP 4.84, HBA 2, HBD 2, PSA 62.32, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: FQKXEZIKGBCCDX-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 357.84, ALogP 5.15, HBA 2, HBD 2, PSA 62.32, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: IQTBMDSOBZUIII-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 345.4, ALogP 5.03, HBA 2, HBD 2, PSA 62.32, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)ccc1Cl
InChIKey: QCVCOYWNENRIEG-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 378.26, ALogP 5.49, HBA 2, HBD 2, PSA 62.32, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: MCMWRWKXPXXZAS-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 392.28, ALogP 5.8, HBA 2, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: RYPLJKONCYQJFW-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.84, ALogP 5.68, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CNC(=O)N/C=C/c1ccccc1OC
InChIKey: HYFQSRGUIFAZQC-BQYQJAHWSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 206.25, ALogP 1.59, HBA 2, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1C[C@H]1c1cccc2ccccc12
InChIKey: ZHJKHPPLVRMIAO-LSDHHAIUSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 225.29, ALogP 2.83, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc2cccc([C@@H]3C[C@H]3NC(C)=O)c2c1
InChIKey: DXPRLOUMNJZFPU-JKSUJKDBSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc2ccccc2c1[C@@H]1C[C@H]1NC(C)=O
InChIKey: RTTDJZBASRHBJW-ZIAGYGMSSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc2ccc(OC)c([C@@H]3C[C@H]3NC(C)=O)c2c1
InChIKey: VJGODNYYEUTWJZ-HUUCEWRRSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 285.34, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CNC(=O)N/C=C/c1cccc2ccccc12
InChIKey: QNLJQPKYKLSGHZ-MDZDMXLPSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 226.28, ALogP 2.74, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COc1ccc2cccc(/C=C/NC(C)=O)c2c1
InChIKey: DRQVIDXCXZPVOA-CMDGGOBGSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 241.29, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc2ccccc2c1/C=C/NC(C)=O
InChIKey: LBLXNWAPKXWSIO-MDZDMXLPSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 241.29, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CNC(=O)N/C=C/c1c(OC)ccc2ccccc12
InChIKey: KRUSZPQAQDPPCE-MDZDMXLPSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 256.31, ALogP 2.75, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc2ccc(OC)c(/C=C/NC(C)=O)c2c1
InChIKey: HMYFXYOFPXZULT-CMDGGOBGSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 271.32, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CNC(=O)N/C=C/c1c(OC)ccc2ccc(OC)cc12
InChIKey: UKMAVXXVMKXEGG-CMDGGOBGSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 286.33, ALogP 2.76, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): COc1ccc(OC)c([C@@H]2C[C@H]2NC(C)=O)c1
InChIKey: PKLKVZBBISYERZ-CMPLNLGQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 235.28, ALogP 1.7, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): N#CC(C#N)=c1c(=O)c2cccc3cccc1c32
InChIKey: WYZUQHDRPNJOCG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 230.23, ALogP 1.71, HBA 3, HBD 0, PSA 64.65, QED 0.59
Compound (SMILES): N#Cc1cccnc1O
InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 2725000 nM (pChEMBL 2.559999942779541)
Descriptors: MW 120.11, ALogP 0.66, HBA 3, HBD 1, PSA 56.91, QED 0.55
Compound (SMILES): N#Cc1cc(-c2cccc3ccccc23)cnc1O
InChIKey: KVQJIVIRWAYFCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 158500 nM (pChEMBL 3.799999952316284)
Descriptors: MW 246.27, ALogP 3.48, HBA 3, HBD 1, PSA 56.91, QED 0.71
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)cnc1O
InChIKey: ZZPSWSVVNQNXJE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 205400 nM (pChEMBL 3.690000057220459)
Descriptors: MW 230.65, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.82
Compound (SMILES): N#Cc1cc(-c2ccc(-c3ccccc3)cc2)cnc1O
InChIKey: MLQYXGZJDQXYBU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 316200 nM (pChEMBL 3.5)
Descriptors: MW 272.31, ALogP 3.99, HBA 3, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): N#Cc1cc(Sc2ccccc2)cnc1O
InChIKey: KLOBHSFZQDLPNJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 228.28, ALogP 2.81, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): Cc1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: ZSMUBCRJFZVEMR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.3, ALogP 3.12, HBA 4, HBD 1, PSA 56.91, QED 0.88
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: GWTWLBDUTCWFSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.36, ALogP 3.93, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): CCC(C)(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: PAHSPAOJQGRWMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 177500 nM (pChEMBL 3.75)
Descriptors: MW 298.41, ALogP 4.5, HBA 4, HBD 1, PSA 56.91, QED 0.9
Compound (SMILES): N#Cc1cc(Sc2ccc(Br)cc2)cnc1O
InChIKey: XZDDUSYCXVNIMR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 121100 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 307.17, ALogP 3.57, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): N#Cc1cc(Sc2ccc(N)cc2)cnc1O
InChIKey: RGGRIUTUDQNGSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 133300 nM (pChEMBL 3.880000114440918)
Descriptors: MW 243.29, ALogP 2.39, HBA 5, HBD 2, PSA 82.93, QED 0.79
Compound (SMILES): CC(C)NC(=O)c1cc(Sc2ccc(C(C)C)cc2)cnc1O
InChIKey: RQXQJQQTUFIHKH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.45, ALogP 4.2, HBA 4, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): CCCCNC(=O)c1cc(Sc2ccc(C(C)C)cc2)cnc1O
InChIKey: XWWLAIWNGYBKGZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.48, ALogP 4.59, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C(=O)NCc3ccccc3)c2)cc1
InChIKey: LUYCLSKIFGYZQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ITC assay
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 378.5, ALogP 4.99, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C(=O)NCCCc3ccccc3)c2)cc1
InChIKey: MJSIFIQSPXISHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.55, ALogP 5.42, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c2)[C@@H]1OC(=O)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])c(O)c(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: AAZYDAGCBDJRKP-PNYMVMIBSA-D
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1741.32
Compound (SMILES): [17F]CCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-ONBQKKEBSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding affinity to VAChT (unknown origin)
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccnnc3)ncnc21
InChIKey: NMOPSVILFGBLLC-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(C(C)(C)CO)nc21
InChIKey: JSJVSQMHVJPNON-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 = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-NSHDSACASA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-LLVKDONJSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(Cl)nc21
InChIKey: ZBJCJDGVTDSVKX-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cc3cnccn3)nc21
InChIKey: VOGHSHGSWKPYDL-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.39, ALogP 2.32, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): CC(C)n1c(Nc2cncc(C(C)(C)CO)n2)nc2cncnc21
InChIKey: QANARQAQGBHTKK-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: UJVJXKMEZMFCNM-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: VGAXWFQZQONAPZ-LLVKDONJSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cl)nc21
InChIKey: PVYDTGBTJLOFKH-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cncnc3)ncnc21
InChIKey: SQVRWWDOKKXDNA-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 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(C(C)(C)CO)nc21
InChIKey: NGDQZHZQUZQYHB-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-NSHDSACASA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-LLVKDONJSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Nc3cncnc3)nc21
InChIKey: BUKNIOLWHFXEIG-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.37, ALogP 2.47, HBA 10, HBD 2, PSA 119.22, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIKey: FWFMLCFXVACEPD-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(C(C)(C)CO)nc21
InChIKey: KFPJAZJGEGSONG-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21
InChIKey: HOJBUXIOEFVBQT-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-LLVKDONJSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-NSHDSACASA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(Cl)nc21
InChIKey: YNYDUIJKRGDDNZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-NSHDSACASA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ncccn3)nc(Cl)nc21
InChIKey: AFPMXBBQYXHQCC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-LLVKDONJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-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 = 21 nM (pChEMBL 7.679999828338623)
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(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61