lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(C(=O)N4CCCCC4)cc3)c12
InChIKey: CPKODDRCJZBYAW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.87, HBA 5, HBD 1, PSA 76.52, QED 0.75
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(OC4CCOC4)cc3)c12
InChIKey: IAKRLGNCJLVZPY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.41, HBA 6, HBD 1, PSA 74.67, QED 0.78
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(OC4CCOC4)cc3)c3c(N)nccn32)C1
InChIKey: BQKRUTMAZPZSIA-AASMAFHKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.77, HBA 7, HBD 2, PSA 94.9, QED 0.72
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)N4CCCCC4)cc3)c3c(N)nccn32)C1
InChIKey: FXBRYJFSPATGGI-LBEPJEHYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.23, HBA 6, HBD 2, PSA 96.75, QED 0.7
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(C(=O)N4CCSC4)cc3)c12
InChIKey: ALKWSSWKRXKLCU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 3.39, HBA 6, HBD 1, PSA 76.52, QED 0.75
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)N4CCSC4)cc3)c3c(N)nccn32)C1
InChIKey: SINYINDUYOFUGD-GGYDESQDSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.52, ALogP 2.75, HBA 7, HBD 2, PSA 96.75, QED 0.69
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1Cl
InChIKey: YLZYFSPDSGZBPY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.93, ALogP 5.16, HBA 5, HBD 2, PSA 76.44, QED 0.48
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc(OC4CCCNC4)cc3)c12
InChIKey: VAMKICILLMHAOR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 3.38, HBA 6, HBD 2, PSA 77.47, QED 0.74
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1
InChIKey: URMILYBKKDOLKJ-SKUGRUHMSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 4.93, HBA 5, HBD 2, PSA 76.44, QED 0.5
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1Cl
InChIKey: BROASUYBXBIXQX-GFZABPLISA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.95, ALogP 4.52, HBA 6, HBD 3, PSA 96.67, QED 0.43
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ncnc(N)c23)cc1Cl
InChIKey: BXVJSQCJANGSPZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.92, ALogP 4.55, HBA 6, HBD 2, PSA 89.33, QED 0.51
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc(CC4CCCCO4)cc3)c3c(N)nccn32)C1
InChIKey: JGVCFQGEMKGSAT-NMMAXDDWSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.72, HBA 6, HBD 2, PSA 85.67, QED 0.71
Compound (SMILES): CCC(O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ncnc(N)c23)cc1
InChIKey: CWZGGFCIDUGSFC-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 4.29, HBA 6, HBD 2, PSA 89.33, QED 0.52
Compound (SMILES): CCC(O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1
InChIKey: YYAJWXFKYXSVJM-XGLZFXLPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: AlphaScreen Assay: Compounds of the invention were tested for ACK1 inhibition activity. 1 uL compounds prepared at 15× in 4 mM DMSO were combined with 9 uL ATP solution in assay buffer containing 50 mM Hepes, 1% glycerol, 1.665 mM MnCl2 and Poly-(GT)-Biotin (Cisbio #61GT0BLD, 1:1500 dilution) in ProxiPlate-384 Plus plate (PerkinElmer #6008280). Final DMSO concentration was 0.25% with an ATP final concentration of 100 uM. The reaction was started by adding 5 uL ACK1 solution (Carna, 15 pg/uL final in assay) in an enzyme buffer containing 50 mM Hepes, 0.24 mM EGTA, 0.024% Brij-35, 3 mM DTT, 0.01% BSA. Reaction was allowed to occur for 20 min., shaking, at RT. Anti PT66 acceptor beads and Streptavidin donor beads (PerkinElmer #6760602R) were prepared by adding each at 1:160 dilution in a detection buffer containing 25 mM Tris-HCl, 250 mM NaCl, 100 mM EDTA, 0.25% BSA. Prepared beads were added to assay plate at 5 uL well and allowed to incubate protected from light, shaking, for 2 hrs at RT. Plates were read on AlphaQuest reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.25, HBA 6, HBD 3, PSA 96.67, QED 0.44
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: SLCOARRYANGTBO-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.48, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: MAPOFMBZRAZGEB-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 427.57, ALogP 1.98, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2CC2c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIKey: QNOUGTCNBFZHFV-LBAQZLPGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.37, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIKey: LIVHZCAESPPPMN-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.46, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cn1
InChIKey: MQPOJGXKAOQWIT-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 380.49, ALogP 1.98, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3F)cc2)CC1
InChIKey: LZFRWXLRNSUUGF-CTNGQTDRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: HRDONUBSJOJZSI-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.5, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3C(F)(F)F)cc2)CC1
InChIKey: DULMWURFXBPWNL-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.48, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NHJJMHKNDUIOBH-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.47, ALogP 3.47, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(F)c3)cc2)CC1
InChIKey: DEAWUVPRUJOMBJ-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): COc1cc(F)ccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIKey: JKNORQWARHRIRT-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 397.49, ALogP 2.72, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccncc3)cc2)CC1
InChIKey: KKTDRZDFIWYWRY-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.47, ALogP 1.97, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIKey: QRTVAIJFABJRNA-RTWAWAEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.92, ALogP 3.23, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIKey: JZZKJUFLOBJFFA-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 383.92, ALogP 3.23, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ncccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIKey: BXIUSYQHRZITQY-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.49, ALogP 1.98, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(CCc3ccccc3)cc2)CC1
InChIKey: GPYRDBISUFJKAR-PKTZIBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.53, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(C3CC3)cc2)CC1
InChIKey: KEJFJWNFPOBVPT-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 313.45, ALogP 1.78, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(/C=C/CN1CCCOCC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: RWLIEDPJUCGAIH-HNQUOIGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.02, ALogP 4.39, HBA 7, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): O=C(/C=C/CN1C2CCC1CC2)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: ZXPWQTWHRXRMRM-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.03, ALogP 5.3, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): CC(C)(CN1CCOCC1)NC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: YAZVLKFUKNILLX-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.11, ALogP 4.37, HBA 8, HBD 2, PSA 82.62, QED 0.4
Compound (SMILES): O=C(/C=C/[C@@H]1CCCN1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: SMQXTKSNVNONRG-BPJJOFIESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.96, ALogP 4.42, HBA 6, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CN1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: IHAMQXNCAXXWHB-ZKKXHLJNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.99, ALogP 4.76, HBA 6, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): COCCN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1)CCOC
InChIKey: FVHRXNQLQCFNOX-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.06, ALogP 4.26, HBA 8, HBD 1, PSA 79.82, QED 0.37
Compound (SMILES): CN(C)C(=O)N1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1
InChIKey: PJXFDSFGZUPIKW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 558.08, ALogP 3.97, HBA 7, HBD 1, PSA 84.91, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2C1
InChIKey: LCOUDBVKMKTAKW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.92, ALogP 4.19, HBA 6, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CC(C)N(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2C1
InChIKey: HPLAILWNQKGFFP-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.43, ALogP 5.48, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2C1
InChIKey: HVEVWNBOUFTSIY-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.05, ALogP 5.77, HBA 7, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2C1
InChIKey: FKHGTMQRLLWPJO-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.05, ALogP 5.02, HBA 8, HBD 1, PSA 83.48, QED 0.33
Compound (SMILES): CC(C)N(C)C/C=C/C(=O)N1CCc2c(oc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: KKAZCEHVMNTCEU-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.94, ALogP 4.54, HBA 6, HBD 1, PSA 74.5, QED 0.55
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: NVLFBEYJQFJUAT-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.97, ALogP 4.71, HBA 6, HBD 1, PSA 72.26, QED 0.55
Compound (SMILES): O=C(/C=C/CNC12CC3CC(CC(C3)C1)C2)N1CCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1
InChIKey: GXLYEAVLPHCXKU-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.57, ALogP 6.74, HBA 6, HBD 2, PSA 70.15, QED 0.32
Compound (SMILES): CC(C)C(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4cc(O)cc(Cl)c4)c23)C1
InChIKey: FHNHKAFWHQJIDM-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.03, ALogP 5.92, HBA 6, HBD 2, PSA 78.35, QED 0.44
Compound (SMILES): CN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4cc(O)c(Cl)c(Cl)c4)c23)C1)C(C)(C)C
InChIKey: IMDIVOQCLUSJJU-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.49, ALogP 5.62, HBA 7, HBD 2, PSA 81.59, QED 0.43
Compound (SMILES): CC(C)N(C)C/C=C/C(=O)N1CCc2sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2C1
InChIKey: LUAGTXJZTHBNFU-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 490.46, ALogP 5.52, HBA 6, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): O=C(/C=C/CN1CCCOCC1)N1CCCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1
InChIKey: IXUDUNWMTNELOE-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.5, ALogP 5.3, HBA 7, HBD 1, PSA 70.59, QED 0.45
Compound (SMILES): N#Cc1cnc2sc3c(c2c1Nc1ccc(Cl)c(Cl)c1)CCN(C(=O)/C=C/CN1CCCOCC1)C3
InChIKey: JMUZSSQPGDQMCG-HNQUOIGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 542.49, ALogP 5.38, HBA 7, HBD 1, PSA 81.49, QED 0.44
Compound (SMILES): CC(C)N(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: LGPPNTOFGJQREB-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 593.73, ALogP 6.23, HBA 8, HBD 1, PSA 90.08, QED 0.21
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@H]1N1CCCC1
InChIKey: UNDUVMXMUZCTKX-UONOGXRCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 260.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@H]1NC1CCC1
InChIKey: DQDBZNNKGZJNOD-KGLIPLIRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 505.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.48, ALogP 3.47, HBA 5, HBD 2, PSA 59.59, QED 0.69
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: UNDUVMXMUZCTKX-KBPBESRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCC(O)C1
InChIKey: DBLRCMREIKQWNT-TTZKSVMKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 434.48, ALogP 2.39, HBA 6, HBD 2, PSA 71.03, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: OJYSFPGDNXYECI-QZTJIDSGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 382.43, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: WOPQJHDAGPOSAD-ZIAGYGMSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 456.45, ALogP 4.43, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: QXIDDGCVCWJZHP-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.39, ALogP 4.02, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCCC1
InChIKey: UCVRGRGAOAEHFU-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.51, ALogP 3.86, HBA 5, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: SFCADRZKHYKTKL-RTBURBONSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.45, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCCC1
InChIKey: OJEACWSWBPVGCC-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 250.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.48, ALogP 4.87, HBA 4, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CCCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: FOKCTZHJZFZIBY-WOJBJXKFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 124.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.48, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIKey: JXHKGXLQMUCFQA-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 450.42, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(C)N[C@@H]1CCOC[C@H]1NC(=O)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: HDIGCQUAWKNNKV-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 296.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.42, ALogP 3.47, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CCOCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: BQAANXUWULQAOE-RTBURBONSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 903.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.45, ALogP 3.24, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NCC1CC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: FXLSNYFAAAKPND-QZTJIDSGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.43, ALogP 3.47, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: KBQXQLAORCLGSA-RTBURBONSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.45, ALogP 3.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: BHLLCWVSTKBYLS-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.4, ALogP 3.22, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: MADMGRSONIGUEX-HZPDHXFCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 370.42, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: PLTVTYLSBCWJSJ-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.41, ALogP 3.01, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCc1cc(C(F)(F)F)cc(CC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: LWZFZHWYBMOYPJ-QZTJIDSGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.47, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCc1cc(C(F)(F)F)cc(OC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: SXWTXKRAVWVHMI-HZPDHXFCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.44, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1(C)CCCCC1
InChIKey: OBLCBKYGKJXTEK-HZPDHXFCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 277.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 460.56, ALogP 4.64, HBA 5, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): CCc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: BWEHQEUSNVLZDB-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 384.44, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc(C(F)(F)F)cc(C2CC2)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: VKFGWFYVUMXYFB-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 412.45, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1(C)CCCC1
InChIKey: APCZGVORJBZGAY-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 446.54, ALogP 4.25, HBA 5, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): CC1(N[C@@H]2CCOC[C@H]2NC(=O)c2ccc(C(F)(F)F)cc2C2CC2)CCCC1
InChIKey: VOZYZCHQIYRGRG-RTBURBONSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 234.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.48, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): CC(N[C@@H]1CCOC[C@H]1NC(=O)c1ccc(C(F)(F)F)cc1C1CC1)C1CC1
InChIKey: UAPXJJUZKQVUBZ-GRNPUFSPSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.45, ALogP 3.86, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC(C)C1CC1
InChIKey: PJYYSXKUKSGRLU-PJYWTSEFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 275.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.51, ALogP 3.71, HBA 5, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: BEQLVYFOPDNOJT-QZTJIDSGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.43, ALogP 3.61, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCC(O)CC1
InChIKey: NERIGTSFGIVGBR-QDIHITRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 751.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 462.53, ALogP 3.22, HBA 6, HBD 3, PSA 79.82, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1
InChIKey: UDOWMJOTJSYVRC-AYRXBEOTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.49, ALogP 3.27, HBA 5, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: KURXHPNQIBDMPJ-GTYSZEQSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.44, ALogP 3.42, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCC(O)CC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: TZZIHPVKUXLZCT-RTBURBONSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 274.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.45, ALogP 2.93, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): O=C(N[C@H]1COCC[C@@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: OJYSFPGDNXYECI-ROUUACIJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.43, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.87