lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: NHKITMWAKQWENA-LVZFUZTISA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.51, ALogP 5.65, HBA 3, HBD 1, PSA 64.33, QED 0.28
Compound (SMILES): C=CCN(CC=C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: AISGAELWENFDCQ-SDNWHVSQSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 268.32, ALogP 2.86, HBA 3, HBD 1, PSA 64.33, QED 0.47
Compound (SMILES): C#CCN(CC#C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIKey: YOJPLQRGAYWLBC-SDNWHVSQSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 264.28, ALogP 1.75, HBA 3, HBD 1, PSA 64.33, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)O
InChIKey: WSOGLEOJLSVLQF-FMIVXFBMSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 242.28, ALogP 2.28, HBA 3, HBD 1, PSA 64.33, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)O
InChIKey: JADPBIFXTKFCDU-JLHYYAGUSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.3, ALogP 2.67, HBA 3, HBD 1, PSA 64.33, QED 0.67
Compound (SMILES): CCCN(CCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: UDXYJPQQUFVRCJ-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 302.37, ALogP 3.31, HBA 4, HBD 1, PSA 73.56, QED 0.59
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: GDFPRWXAPVVXKC-FOWTUZBSSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 330.43, ALogP 4.09, HBA 4, HBD 1, PSA 73.56, QED 0.52
Compound (SMILES): COc1cc(N(CC(C)C)CC(C)C)ccc1/C=C(\C#N)C(=O)O
InChIKey: AZQDXDSMYKUVFI-LZYBPNLTSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.43, ALogP 3.81, HBA 4, HBD 1, PSA 73.56, QED 0.58
Compound (SMILES): CCCCCN(CCCCC)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: LYZWLUWMPJZUDU-NBVRZTHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.48, ALogP 4.87, HBA 4, HBD 1, PSA 73.56, QED 0.33
Compound (SMILES): COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)O
InChIKey: OOKBWQIMMUTDEE-NBVRZTHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.41, ALogP 5.16, HBA 4, HBD 1, PSA 73.56, QED 0.48
Compound (SMILES): C=CCN(CC=C)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIKey: YBZMATKXBMEIAT-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition Assay: The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on these cells was confirmed by Western Blotting. The cells were plated approximately 20-24 hours before the experiment, the number of cells being approximately 105 cells per well. The test compounds were dissolved in DMSO and diluted 1000 times using a solution of HEPES buffer (pH 7.43) which consists of 3 uM 14C-Lactate and 2 uM L-Lactate. The cells were washed twice with 500 uL of HEPES buffer and the cells were allowed to equilibrate for 15 minutes at 37° C. The HEPES buffer was removed and 250 uL of the test sample was added in triplicates. This was repeated for all the compounds, including the controls (CHC and DMSO). After 15 minutes, the compounds were removed from the well and 500 uL of ice-cold stop buffer (0.1 mM CHC solution in HEPES buffer) was added. The plate was kept on ice. Now, the HEPES buffer in one triplicate was removed and DMSO solution was added and immediately removed and ice-cold stop buffer was added. This was considered as "Zero". One triplicate was left blank, which was used for protein assay after lysing the cells. The cells were washed twice with ice-cold HEPES buffer and then 250 uL of 0.1M NaOH in 5% Triton-X solution was added and the plate is kept on a shaker for 40 minutes to lyse the cells. 150 uL of the lysed cells was added into 4 mL of the scintillation fluid in a scintillation vial and scintillation count was obtained in disintegrations per minute (dpm). The percent inhibition values were calculated by taking DMSO as minimum. Concentration study (usually 9-12 dilutions) was done to determine the IC50 of each compound.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.34, ALogP 2.87, HBA 4, HBD 1, PSA 73.56, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
InChIKey: OXQTXNVWTNDAQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Inhibition of Tel-fused TIE1 (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cnc3ccc(NCc4ccccc4)nn23)c1
InChIKey: ZNMQXOQGTZNCCL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.38, ALogP 3.88, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: YUDZZEAZLCNKOZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.37, ALogP 4.02, HBA 5, HBD 1, PSA 66.01, QED 0.61
Compound (SMILES): COc1ccccc1CNc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: IXZOFWVKCDIGGX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.4, ALogP 3.89, HBA 6, HBD 1, PSA 75.24, QED 0.59
Compound (SMILES): OCc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: SBPLDFJEHNVMNC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.38, ALogP 3.64, HBA 5, HBD 2, PSA 62.45, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1)C1CCOCC1
InChIKey: BYKSLICDLDTYLA-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.5, ALogP 4.51, HBA 6, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1
InChIKey: IGJZBYFJOGZJQO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.44, ALogP 2.79, HBA 6, HBD 2, PSA 102.38, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1
InChIKey: AJDJDSOIQFUPTC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.4, ALogP 3.9, HBA 5, HBD 0, PSA 57.22, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCCCC4c4cccc(F)c4)nn23)cc1
InChIKey: WJSPZKYFHWWSDK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.46, ALogP 5.14, HBA 5, HBD 0, PSA 57.22, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCOCC4c4cccc(F)c4)nn23)cc1
InChIKey: OGLFUDJJJDTBFS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.43, ALogP 3.98, HBA 6, HBD 0, PSA 66.45, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCC[C@H]4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-FQEVSTJZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)cc1
InChIKey: NNDVLAPMFXYAAS-HXUWFJFHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.43, ALogP 4.75, HBA 5, HBD 0, PSA 57.22, QED 0.51
Compound (SMILES): Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
InChIKey: RKERQEKFTWWCEY-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of Tel-fused ROS (unknown origin) expressed in mouse BA/F3 cells after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.41, ALogP 4.27, HBA 5, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): OC1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIKey: AFEWFPBEQADGDP-JOCHJYFZSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Tel-fused TRKB (unknown origin) overexpressed in mouse BA/F3 cells assessed as inhibition of cell proliferation after 48 hrs by luciferase reporter gene assay in absence of recombinant mouse IL3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): O=C(O)CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: UQKLTKAHTNLXPA-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF-activated full length TRKA (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell proliferation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.57, ALogP 3.48, HBA 8, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): OC1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)ccn2)CC1
InChIKey: QSGGLLCPVRJDDE-JOCHJYFZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF-activated full length TRKA (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell proliferation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.54, ALogP 4.23, HBA 7, HBD 1, PSA 69.79, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: LLXNMZKMMPPHTG-DFZCOPKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 7678 nM (pChEMBL 5.119999885559082)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FIBNUCOPNWMPIQ-ZPNBPFPUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: JLPWHJZNGMNKQZ-ZPNBPFPUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK-293 cells assessed as cAMP response measured after 2 hrs incubation by cAMP Alphascreen assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 699.82, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): Cn1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: PAIIEBOBOMCPGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 227.24, ALogP 2.77, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)[nH]c2c1
InChIKey: AFHVBLBYODZPNF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCn1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: LCTIOGYYEIBCKE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 2101 nM (pChEMBL 5.679999828338623)
Descriptors: MW 241.27, ALogP 3.26, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CC(C)n1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: IPXUVOVAPKQTIO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 3923 nM (pChEMBL 5.409999847412109)
Descriptors: MW 255.3, ALogP 3.82, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: NIUGZDQRFWDCJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CC1(n2c(-c3cccnc3)nc3ccc(F)cc32)CC1
InChIKey: QSLWQORQJVXQRP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 267.31, ALogP 3.75, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CC(C)(C)n1c(-c2cccnc2)nc2ccc(F)cc21
InChIKey: CIYVNVQSMFMINZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.32, ALogP 3.99, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(C3CCC3)c2c1
InChIKey: UKDUJHMNFIHWKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 3.96, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(CC(F)(F)F)c2c1
InChIKey: XMYULAQRJPNVOW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 295.24, ALogP 3.8, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Fc1ccc2nc(-c3cccnc3)n(Cc3ccccc3)c2c1
InChIKey: UMRWGWXJHZYFAP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 303.34, ALogP 4.29, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): c1cncc(-c2nc3ccccc3n2C2CC2)c1
InChIKey: HQGNIQRKGYWIAD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 235.29, ALogP 3.43, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Fc1cccc2c1nc(-c1cccnc1)n2C1CC1
InChIKey: XAEJWMZLWILDCR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: JHTXSUKMIKCGTR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 3984 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Fc1cccc2nc(-c3cccnc3)n(C3CC3)c12
InChIKey: WEYLICMIFRKSLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 3.57, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: RNBRMUYDOIRYOA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Assay using V79 cell lines (CYP11B1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: MKMVNTFXDQLCAW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.44, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): N#Cc1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: HULNRCNIPQYPIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.3, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc(-c1cccnc1)n2C1CC1
InChIKey: LRKWYKZRHAROOU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 2.84, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): Clc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: WJTVYTACNCPTPQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 269.74, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: VJYLFKPIVDGHIV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 303.29, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): N#Cc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: CKLZPFFVYAFXEY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 260.3, ALogP 3.3, HBA 4, HBD 0, PSA 54.5, QED 0.71
Compound (SMILES): COc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1
InChIKey: LEJWCNPJFKFYLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.32, ALogP 3.44, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1F
InChIKey: YOLCMHZZRNTFNX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 271.27, ALogP 3.71, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1Cl
InChIKey: CTJLLLDHDLALBA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.73, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): N#Cc1cc2c(cc1F)nc(-c1cccnc1)n2C1CC1
InChIKey: ZWYUFTKVUJBZNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 278.29, ALogP 3.44, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: ZCWSKWSPXNSPLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 289.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): N#Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: DSQMEVUTTCTUSD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 296.28, ALogP 3.58, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): COc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CZFXFDLACGPUPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.3, ALogP 3.72, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Fc1cncc(-c2nc3cc(F)c(Cl)cc3n2C2CC2)c1
InChIKey: XYKAFLOPHZEIMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.72, ALogP 4.36, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): N#Cc1cc2c(cc1F)nc(-c1cncc(F)c1)n2C1CC1
InChIKey: WDGNUPYSACPMRO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 296.28, ALogP 3.58, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CAFMTLCLARMZDZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 329.35, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1ccncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WWISSKGZSZWHFY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 285.3, ALogP 4.02, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Fc1cc2nc(-c3cnccc3C(F)(F)F)n(C3CC3)c2cc1F
InChIKey: TTYLZHVHCUGXAQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.27, ALogP 4.73, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WPQXLUHKXSHBCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 303.29, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1C
InChIKey: JLDRKITYDXTPNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 299.32, ALogP 4.33, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1c(C)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: QSGVJMQPMAYMHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-deoxycortisol substrate addition by HTRF-based assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.32, ALogP 4.03, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ATYCQTCKIKMDME-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15