lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccccn2)nc2c1cnn2C1CCOCC1
InChIKey: VBSXGNKGCFCYLD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.44, ALogP 3.12, HBA 6, HBD 1, PSA 85.69, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccc(F)cn2)nc2c1cnn2C1CCOCC1
InChIKey: QVVWUWXJAJZOQT-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.43, ALogP 3.26, HBA 6, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccc(C(F)(F)F)cn2)nc2c1cnn2C1CCOCC1
InChIKey: KXDHJINZLPRMLG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.44, ALogP 4.14, HBA 6, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIKey: KMHOALJLTLFQSK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.44, ALogP 4.14, HBA 6, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1
InChIKey: QQSYRJQTZOLTGH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.44, ALogP 4.14, HBA 6, HBD 1, PSA 85.69, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)o1
InChIKey: KUQVIZZLUDLULO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.44, ALogP 3.63, HBA 6, HBD 1, PSA 85.94, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccco2)nc2c1cnn2C1CCOCC1
InChIKey: IFLKCBJJGCYSET-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.42, ALogP 3.32, HBA 6, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccnnc2)nc2c1cnn2C1CCOCC1
InChIKey: LMJUTXFYRPIPJA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.43, ALogP 2.52, HBA 7, HBD 1, PSA 98.58, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-n2cncn2)nc2c1cnn2C1CCOCC1
InChIKey: TYTDRCRPWFWPBB-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.41, ALogP 1.64, HBA 8, HBD 1, PSA 103.51, QED 0.58
Compound (SMILES): Cc1ncn(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)n1
InChIKey: RGDLMTKMHUZVNT-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.44, ALogP 1.95, HBA 8, HBD 1, PSA 103.51, QED 0.57
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-n2cc(C(F)(F)F)cn2)nc2c1cnn2C1CCOCC1
InChIKey: LWISLQINWWVBFQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.42, ALogP 3.27, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-n2ccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIKey: YPAWAGDXVLAJSB-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444.42, ALogP 3.27, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): Cc1ccn(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)n1
InChIKey: GVIODUOQCQTCRN-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.45, ALogP 2.56, HBA 7, HBD 1, PSA 90.62, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-n2cccc2)nc2c1cnn2C1CCOCC1
InChIKey: QFLBFTRRZFIVLJ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.43, ALogP 2.85, HBA 6, HBD 1, PSA 77.73, QED 0.59
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cccnn2)nc2c1cnn2C1CCOCC1
InChIKey: WJAWLLISFGRPAN-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.43, ALogP 2.52, HBA 7, HBD 1, PSA 98.58, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2noc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIKey: AKDYBOMWXXWODJ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.39, ALogP 3.13, HBA 8, HBD 1, PSA 111.72, QED 0.51
Compound (SMILES): O=c1[nH]c(Cc2cc(Cl)ccc2-n2cccn2)nc2c1cnn2C1CCOCC1
InChIKey: JVCRASCWWMFLBH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.87, ALogP 2.9, HBA 7, HBD 1, PSA 90.62, QED 0.56
Compound (SMILES): O=c1[nH]c(Cc2cc(C(F)(F)F)ccc2-n2cccn2)nc2c1cnn2C1CCOCC1
InChIKey: DKGXBMGHVFVBEI-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.42, ALogP 3.27, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)n1
InChIKey: OWZZHBITXHRPKA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.89, ALogP 3.21, HBA 7, HBD 1, PSA 90.62, QED 0.54
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cccc(OC3CCC3)n2)nc2c1cnn2C1CCOCC1
InChIKey: UZAWVYQPQREGMV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.53, ALogP 4.06, HBA 7, HBD 1, PSA 94.92, QED 0.47
Compound (SMILES): COc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)nc1
InChIKey: PJAPURTYAZUHRO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.47, ALogP 3.13, HBA 7, HBD 1, PSA 94.92, QED 0.54
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccc(Cl)cn2)nc2c1cnn2C1CCOCC1
InChIKey: NQESLARHULFECW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.89, ALogP 3.78, HBA 6, HBD 1, PSA 85.69, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)nc1
InChIKey: JWGNAANHWCHYLX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.47, ALogP 3.43, HBA 6, HBD 1, PSA 85.69, QED 0.57
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccccc12
InChIKey: BOHZIJNRZMHBRA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.56, ALogP 4.76, HBA 4, HBD 0, PSA 51.54, QED 0.61
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(Cl)cc12
InChIKey: ZKSOPUDHPBMZGP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447, ALogP 5.42, HBA 4, HBD 0, PSA 51.54, QED 0.53
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(n3cc(C)c4cc(Cl)ccc43)CC2)cc1
InChIKey: BVUZNEVXLOGGOX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 432.97, ALogP 5.03, HBA 4, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c2ccc(Cl)cc12
InChIKey: XJNQRZSJPYLQMT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.97, ALogP 5.03, HBA 4, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(n3cc(C)c4cc(Cl)ccc43)C2)cc1
InChIKey: SKMNJYKOKQVDLM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 418.95, ALogP 4.64, HBA 4, HBD 0, PSA 51.54, QED 0.61
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2cc(Cl)ccc12
InChIKey: QPXOODOHBZQNDD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447, ALogP 5.42, HBA 4, HBD 0, PSA 51.54, QED 0.53
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(n3cc(C)c4ccc(Cl)cc43)CC2)cc1
InChIKey: RKTPQZCTOYKXRS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 432.97, ALogP 5.03, HBA 4, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)C2)c2cc(Cl)ccc12
InChIKey: NDIXMTDRKVDUMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.97, ALogP 5.03, HBA 4, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(n3cc(C)c4ccc(Cl)cc43)C2)cc1
InChIKey: QDADGBDIEJVXOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.95, ALogP 4.64, HBA 4, HBD 0, PSA 51.54, QED 0.61
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(F)cc12
InChIKey: FGFFLTQSTXVEQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 430.55, ALogP 4.9, HBA 4, HBD 0, PSA 51.54, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(CC(=O)O)c4ccc(F)cc43)CC2)cc1
InChIKey: ODDVQHGEAHUGBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.55, ALogP 4.22, HBA 5, HBD 1, PSA 88.84, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccccc43)C2)cc1
InChIKey: XTYIKMQSTFQRIJ-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 442.54, ALogP 3.69, HBA 5, HBD 1, PSA 88.84, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@H](n3nc(CC(=O)O)c4cc(Cl)ccc43)C2)cc1
InChIKey: DEORNRGQZKVFJO-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.97, ALogP 3.74, HBA 6, HBD 1, PSA 101.73, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(OC=O)c4ccccc43)CC2)cc1
InChIKey: MQZBDCQBILZADY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.54, ALogP 3.99, HBA 6, HBD 0, PSA 77.84, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccc(Cl)cc43)C2)cc1
InChIKey: GQJNUVRVZIOMMI-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 476.98, ALogP 4.34, HBA 5, HBD 1, PSA 88.84, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccc(F)cc43)C2)cc1
InChIKey: KSKLVRJXVIXYBH-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 460.53, ALogP 3.83, HBA 5, HBD 1, PSA 88.84, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(C(=O)O)c4ccc(Cl)cc43)C2)cc1
InChIKey: KJUABUCYAAKUPS-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.96, ALogP 4.42, HBA 5, HBD 1, PSA 88.84, QED 0.59
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: MQDLQTXUJSWMME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.97, ALogP 2.6, HBA 5, HBD 1, PSA 98.23, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)CC1
InChIKey: HNOXEUUQHNUKKH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492, ALogP 2.91, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): O=C(O)C(O)CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: BPWVOFBXHLAILC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.97, ALogP 1.58, HBA 6, HBD 2, PSA 118.46, QED 0.63
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)CCC(=O)O
InChIKey: CSTXMMLTAVSTTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492, ALogP 2.99, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): O=C(O)/C=C/C(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: FRRXOTYUJZBGQM-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.95, ALogP 2.38, HBA 5, HBD 1, PSA 98.23, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: JGCNODSHPSHIKJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 531.47, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: WLKZCIIYOLCCJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.47, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)cc1
InChIKey: NYRVLLIUEHRJPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 539.1, ALogP 5.57, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: KXFMOEKKSRZELE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.53, ALogP 1.95, HBA 5, HBD 1, PSA 98.23, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: URSVIOSQNCZMFN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 565.91, ALogP 5.75, HBA 4, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: KSLYQBQFKZEIAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492, ALogP 2.99, HBA 5, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)cc1
InChIKey: RXNUCVUHASARLL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.03, ALogP 4.06, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: XOECTTMSNMOXMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 531.47, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): O=C(C1CCCC1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: ZLRILNNAUDYWIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.03, ALogP 3.93, HBA 4, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: PTTHWTQOBVVLDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 516.45, ALogP 4.71, HBA 4, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): O=C(O)CNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: UBVVTDCKDDURLB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.96, ALogP 2.01, HBA 5, HBD 2, PSA 110.26, QED 0.68
Compound (SMILES): CC(C)CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: XBQCLKJDADUSEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 462.02, ALogP 3.79, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CCC(C)C(NC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21)C(=O)O
InChIKey: VNNVSLCPXHGTNE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 535.07, ALogP 3.42, HBA 5, HBD 2, PSA 110.26, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc32)c1
InChIKey: OVOJOKTURLDQFF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 527.05, ALogP 4.45, HBA 5, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: FLVDUMSJUQMEBK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 550.9, ALogP 5.36, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: XDSQGUYPDBYOQS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.48, ALogP 4.64, HBA 4, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: GSHHEAIGFQISMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 550.9, ALogP 5.36, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C)c4)CC3)ccc21
InChIKey: XTFFEPBZKAWRGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.54, ALogP 2.81, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)cc(Cl)c4)CC3)ccc21
InChIKey: OFROMNPSWUCORK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.42, ALogP 3.26, HBA 5, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: OZDSWLAPHIXPOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.01, ALogP 4.58, HBA 4, HBD 1, PSA 72.96, QED 0.55