lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QMYNXDVJUSIFBF-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 339.31, ALogP 1.63, HBA 6, HBD 2, PSA 118.64, QED 0.56
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: AROZKJXLTHZXRV-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.31, ALogP 1.53, HBA 8, HBD 2, PSA 161.78, QED 0.51
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: RFJRXKZYQWHHCX-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 363.2, ALogP 3.02, HBA 4, HBD 2, PSA 75.5, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: JIPSEHIDTVXDJD-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.34, ALogP 2.03, HBA 4, HBD 2, PSA 75.5, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1c(C)nc2ccccn12
InChIKey: IQHXIQXOBUFGPU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.34, ALogP 1.73, HBA 5, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MWYIOOSGEWNKCU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.41, ALogP 3.51, HBA 5, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: GTSUDFNUJYYTLD-VCHYOVAHSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.21, ALogP 3.17, HBA 4, HBD 1, PSA 58.76, QED 0.58
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: QCGZTXBMAFLIFV-UFFVCSGVSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.31, ALogP 3.43, HBA 4, HBD 1, PSA 58.76, QED 0.58
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: OPYGLACUVAPHFP-LICLKQGHSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 78.99, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: RAFFUWXAZKHSRT-WOJGMQOQSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 2.42, HBA 5, HBD 1, PSA 67.99, QED 0.59
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: IXVXDBMYFSTEMQ-BUVRLJJBSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 384.44, ALogP 3.99, HBA 5, HBD 1, PSA 67.99, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc(OC)c1OC
InChIKey: YUJKRRMBAXBTAX-RGVLZGJSSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.39, ALogP 2.43, HBA 7, HBD 1, PSA 86.45, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BVPFUKZKGPSCKH-WOJGMQOQSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 292.34, ALogP 2.72, HBA 4, HBD 1, PSA 58.76, QED 0.6
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1ccccc1
InChIKey: RZERHEVSIGJSIA-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 251.29, ALogP 2.9, HBA 3, HBD 1, PSA 46.4, QED 0.76
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCCc1ccccc1
InChIKey: NXSRMCPZIVTULI-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 279.34, ALogP 2.62, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1ccccn1
InChIKey: ZSAQLNKCRGSROY-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 252.28, ALogP 2.29, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCc1ccco1
InChIKey: QXICFXAIQYAIFA-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.28, ALogP 2.17, HBA 4, HBD 1, PSA 59.54, QED 0.78
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1ccc(Br)cc1
InChIKey: DJRFYKRGDWLFKX-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.19, ALogP 3.66, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GIIFANNBWRNJOM-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.29, ALogP 3.91, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: UHLULZJWBNDCPM-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3) by spectrophotometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 295.34, ALogP 3.29, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cc(C)cc(-c2nn(C)cc2-c2cc(N3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: RWPZNPPPSGADTK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 442.52, ALogP 3.76, HBA 8, HBD 0, PSA 78.19, QED 0.47
Compound (SMILES): COc1cc(C)cc(-c2nn(C)cc2-c2cc(N3CC(O)C3)nc(-c3cccnc3)n2)c1
InChIKey: VLSZRXXONYVLED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.5, ALogP 3.1, HBA 8, HBD 1, PSA 89.19, QED 0.52
Compound (SMILES): COc1cc(C)cc(-c2nn(C)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: ARPUCILVVNLOPN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.54, ALogP 4.11, HBA 8, HBD 2, PSA 97.98, QED 0.38
Compound (SMILES): COc1cc(C)cc(-c2nn(C)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIKey: HKMRGDHNTDYZPV-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.51, ALogP 3.72, HBA 8, HBD 2, PSA 97.98, QED 0.46
Compound (SMILES): COc1cc(C)cc(-c2c(-c3cc(N4CCOCC4)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: LXLIYOZNGGATIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.52, ALogP 3.76, HBA 8, HBD 0, PSA 78.19, QED 0.47
Compound (SMILES): COc1cc(C)cc(-c2c(-c3cc(N4CC(O)C4)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: UILRIZCBFLTRJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.5, ALogP 3.1, HBA 8, HBD 1, PSA 89.19, QED 0.52
Compound (SMILES): COc1cc(C)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: KAYHHJAEFVZVEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.54, ALogP 4.11, HBA 8, HBD 2, PSA 97.98, QED 0.38
Compound (SMILES): COc1cc(C)cc(-c2c(-c3cc(NC[C@H](C)O)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: GUZKLQHABRPUPO-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.51, ALogP 3.72, HBA 8, HBD 2, PSA 97.98, QED 0.46
Compound (SMILES): Cc1cc(O)cc(-c2nn(C)cc2-c2cc(N3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: JRQZVGYJEGMKQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.5, ALogP 3.46, HBA 8, HBD 1, PSA 89.19, QED 0.53
Compound (SMILES): Cc1cc(O)cc(-c2nn(C)cc2-c2cc(N3CC(O)C3)nc(-c3cccnc3)n2)c1
InChIKey: PIWRHLMISFJEFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.47, ALogP 2.8, HBA 8, HBD 2, PSA 100.19, QED 0.53
Compound (SMILES): Cc1cc(O)cc(-c2nn(C)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: VIFWXIGBUPPNHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 430.51, ALogP 3.8, HBA 8, HBD 3, PSA 108.98, QED 0.36
Compound (SMILES): Cc1cc(O)cc(-c2nn(C)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIKey: CCYMQMVIRRDSSC-HNNXBMFYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.49, ALogP 3.41, HBA 8, HBD 3, PSA 108.98, QED 0.44
Compound (SMILES): Cc1cc(O)cc(-c2c(-c3cc(N4CCOCC4)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: OYFRMIPGSHJOLT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.5, ALogP 3.46, HBA 8, HBD 1, PSA 89.19, QED 0.53
Compound (SMILES): Cc1cc(O)cc(-c2c(-c3cc(N4CC(O)C4)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: RQATZBGHUZEKOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 414.47, ALogP 2.8, HBA 8, HBD 2, PSA 100.19, QED 0.53
Compound (SMILES): Cc1cc(O)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: NCSGHASLVGIKIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 430.51, ALogP 3.8, HBA 8, HBD 3, PSA 108.98, QED 0.36
Compound (SMILES): O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: JKEOZOHBIPDTTJ-QOMWVZHYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Displacement of KKQYDREFLLDFQFK-FITCH from recombinant GST-tagged human eIF4E expressed in Escherichia coli BL21 (DE3) cells by fluorescence polarization analysis
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 458.5, ALogP 5.48, HBA 7, HBD 2, PSA 117.72, QED 0.21
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)O)cs2)c(O)c1
InChIKey: JCTTUHNNOXNYBK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.26, ALogP 1.41, HBA 6, HBD 2, PSA 107.1, QED 0.86
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)NCc3ccccc3)cs2)c(O)c1
InChIKey: FDUAZMVEJVFVCS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.4, ALogP 2.64, HBA 6, HBD 2, PSA 98.9, QED 0.74
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)NCC(=O)O)cs2)c(O)c1
InChIKey: DLXXPMPEDWANKC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.31, ALogP 0.53, HBA 7, HBD 3, PSA 136.2, QED 0.73
Compound (SMILES): CC(C)(NC(=O)Cc1csc(-c2ncc(C#N)cc2O)n1)C(=O)O
InChIKey: BUUJRGRVHGEKRK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.37, ALogP 1.3, HBA 7, HBD 3, PSA 136.2, QED 0.74
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cs2)c(O)c1
InChIKey: KPGRSPXHOOAVBE-INIZCTEOSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.41, ALogP 2.27, HBA 7, HBD 3, PSA 136.2, QED 0.58
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)N[C@@H](C(=O)O)c3ccccc3)cs2)c(O)c1
InChIKey: KPGRSPXHOOAVBE-MRXNPFEDSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.41, ALogP 2.27, HBA 7, HBD 3, PSA 136.2, QED 0.58
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)N[C@@H](CO)c3ccccc3)cs2)c(O)c1
InChIKey: OPVZOSZOXQWVSN-HNNXBMFYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.43, ALogP 2.17, HBA 7, HBD 3, PSA 119.13, QED 0.6
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)N[C@H](CO)c3ccccc3)cs2)c(O)c1
InChIKey: OPVZOSZOXQWVSN-OAHLLOKOSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.43, ALogP 2.17, HBA 7, HBD 3, PSA 119.13, QED 0.6
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccc3)cs2)c(O)c1
InChIKey: JFDMCXCLTIPJIW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.43, ALogP 2.68, HBA 6, HBD 2, PSA 98.9, QED 0.7
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccn3)cs2)c(O)c1
InChIKey: NPGMDIQJGIQEFW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.42, ALogP 2.08, HBA 7, HBD 2, PSA 111.79, QED 0.69
Compound (SMILES): Cc1sc(-c2ncc(C#N)cc2O)nc1CC(=O)NCCc1ccccn1
InChIKey: WDYFUIZAAIQAPA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.45, ALogP 2.39, HBA 7, HBD 2, PSA 111.79, QED 0.68
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccn3)c(-c3ccccc3)s2)c(O)c1
InChIKey: AZNDVNFEFCMGHP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 441.52, ALogP 3.75, HBA 7, HBD 2, PSA 111.79, QED 0.45
Compound (SMILES): Cc1c(C#N)cnc(-c2nc(CC(=O)NCCc3ccccn3)cs2)c1O
InChIKey: MNKLNTMHRWFUOY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.45, ALogP 2.39, HBA 7, HBD 2, PSA 111.79, QED 0.68
Compound (SMILES): Cc1sc(-c2ncc(C#N)c(C)c2O)nc1CC(=O)NCCc1ccccn1
InChIKey: CXHVPJXEVMGIEH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.47, ALogP 2.7, HBA 7, HBD 2, PSA 111.79, QED 0.67
Compound (SMILES): Cc1c(C#N)cnc(-c2nc(CC(=O)NCCc3ccccn3)c(-c3ccccc3)s2)c1O
InChIKey: ICUKKSACAFOILF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 455.54, ALogP 4.05, HBA 7, HBD 2, PSA 111.79, QED 0.43
Compound (SMILES): CCNC(=O)Cc1nc(-c2ncc(C#N)c(C)c2O)sc1C
InChIKey: FLQPXJWSHIMMJF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.39, ALogP 2.08, HBA 6, HBD 2, PSA 98.9, QED 0.9
Compound (SMILES): N#Cc1cnc(-c2nc(CC(=O)N3CCCC3)cs2)c(O)c1
InChIKey: BYDZAAIFYAJBBM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.37, ALogP 1.95, HBA 6, HBD 1, PSA 90.11, QED 0.93
Compound (SMILES): CCN(CC)CCNC(=O)Cc1csc(-c2ncc(C#N)c(C)c2O)n1
InChIKey: JCZWZYBECXGVDR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.48, ALogP 2.09, HBA 7, HBD 2, PSA 102.14, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)Cc1nc(-c2ncc(C#N)c(C)c2O)sc1C
InChIKey: WKXQBXVKTSSLJU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.51, ALogP 2.4, HBA 7, HBD 2, PSA 102.14, QED 0.72
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NC(C)C)c1=O
InChIKey: YJGKYWJXSDAHMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 470.5, ALogP 1.73, HBA 7, HBD 3, PSA 122.55, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCC(F)(F)F)c1=O
InChIKey: ZEGNINTUGJBHLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.44, ALogP 1.89, HBA 7, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCN(C)C)c1=O
InChIKey: OSYORQDUUBUZPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.54, ALogP 0.89, HBA 8, HBD 3, PSA 125.79, QED 0.33
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCC2)c1=O
InChIKey: NHVRMORBBFOPFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.51, ALogP 1.83, HBA 7, HBD 2, PSA 113.76, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCCC2)c1=O
InChIKey: CDKMAVRQWDOIFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 496.54, ALogP 2.22, HBA 7, HBD 2, PSA 113.76, QED 0.46
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCOCC2)c1=O
InChIKey: JWEIXFUUVXKBKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 498.51, ALogP 1.07, HBA 8, HBD 2, PSA 122.99, QED 0.45
Compound (SMILES): COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCN(C)CC2)c1=O
InChIKey: KVDQIQQSORQTEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand-transfer assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 511.55, ALogP 0.98, HBA 8, HBD 2, PSA 117, QED 0.43
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C1\SC(=O)NC1=O
InChIKey: XRSFTZSKJWPZDJ-OQFOIZHKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.16, ALogP 2.49, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br
InChIKey: XNGBQHUVVRRSFI-WMZJFQQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.19, ALogP 2.79, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): C=CCOc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br
InChIKey: RDSZCIWEGVFDRZ-SDQBBNPISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 370.22, ALogP 3.35, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)NC1=O
InChIKey: NUNFUWKGWCLZFY-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.28, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCCCOc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br
InChIKey: FECLMJSWPBCFQF-QPEQYQDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 386.27, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1cc(OCc2ccccc2)c(Br)cc1/C=C1\SC(=O)NC1=O
InChIKey: MROYAVPBMLCMPA-PXNMLYILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.28, ALogP 4.36, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2\SC(=O)N(C)C2=O)cc1Br
InChIKey: UWIYLRRPMJROPV-WZUFQYTHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.21, ALogP 3.13, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1cc(OCc2ccccc2)c(Br)cc1/C=C1\SC(=O)N(C)C1=O
InChIKey: UHQHIJLYSGDRFI-MFOYZWKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 434.31, ALogP 4.7, HBA 5, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(C)C1=O
InChIKey: NBESZGCAZMNQIF-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.31, ALogP 4.47, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C(C)C)cc2OC)C1=O
InChIKey: JAYOGZIGZFHSNG-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.34, ALogP 5.03, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(C(C)C)C1=O
InChIKey: XWFKEWZOAGWYOH-MFOYZWKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.36, ALogP 5.25, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C(C)C)cc2OC)C1=O
InChIKey: KFIIUHKLDQGZEH-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.39, ALogP 5.64, HBA 5, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(CC=C(C)C)C1=O
InChIKey: OSLSDXFQEGDBGR-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.4, ALogP 5.81, HBA 5, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O
InChIKey: BUXNWVDCNIHGOY-MTJSOVHGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 488.4, ALogP 6.04, HBA 5, HBD 0, PSA 55.84, QED 0.35
Compound (SMILES): CCCCOc1cc(OC)c(/C=C2\SC(=O)N(C)C2=O)cc1Br
InChIKey: HMEXYDBAMFLKJX-ZSOIEALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.29, ALogP 4.3, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCCCC)cc2OC)C1=O
InChIKey: VGSDRAQQNKJKEY-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.33, ALogP 4.86, HBA 5, HBD 0, PSA 55.84, QED 0.34
Compound (SMILES): CCCCOc1cc(OC)c(/C=C2\SC(=O)N(C(C)C)C2=O)cc1Br
InChIKey: XMYLXYYTSKWWAV-SXGWCWSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 428.35, ALogP 5.08, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CCCCOc1cc(OC)c(/C=C2\SC(=O)N(CCCC)C2=O)cc1Br
InChIKey: QFNVDOXAOLWFIO-BOPFTXTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.38, ALogP 5.47, HBA 5, HBD 0, PSA 55.84, QED 0.37
Compound (SMILES): CCCCOc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIKey: XPKCWULRKLFXEO-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.39, ALogP 5.87, HBA 5, HBD 0, PSA 55.84, QED 0.35
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)NC2=O)c(OC)cc1OC1CCCCO1
InChIKey: WZTKGCGZALCKLN-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.45, ALogP 3.65, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)c(OC)cc1OC1CCCCO1
InChIKey: TYQUQOSBYRDWEX-BOPFTXTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.47, ALogP 4, HBA 6, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(OC)cc1OC1CCCCO1
InChIKey: CKWTZFWPJKQPMI-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.53, ALogP 4.77, HBA 6, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(CC=C)C2=O)c(OC)cc1OC1CCCCO1
InChIKey: XUOWXAWIWWEWLV-UYRXBGFRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.51, ALogP 4.55, HBA 6, HBD 0, PSA 65.07, QED 0.46
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(CC=C(C)C)C2=O)c(OC)cc1OC1CCCCO1
InChIKey: CRCLWFQCXQCIEJ-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.57, ALogP 5.33, HBA 6, HBD 0, PSA 65.07, QED 0.4
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(CCCC)C2=O)c(OC)cc1OC1CCCCO1
InChIKey: VPUCCHBSQCQIAX-ZHZULCJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 431.55, ALogP 5.17, HBA 6, HBD 0, PSA 65.07, QED 0.4
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(OC)cc1OC1CCCCO1
InChIKey: LTWMZVCEBDBGEN-HAHDFKILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 5.57, HBA 6, HBD 0, PSA 65.07, QED 0.38
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)c(OC)cc1O
InChIKey: RBCFYTZLBJIUHN-QPEQYQDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.36, ALogP 2.8, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(OC)cc1O
InChIKey: GCQVCXLMRZQPQM-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 333.41, ALogP 3.57, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): C=CCc1cc(/C=C2\SC(=O)N(CC=C)C2=O)c(OC)cc1O
InChIKey: DCEGEQJEADLELI-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP substrate at 37 degC measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.39, ALogP 3.35, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: FBLVKSVBGQBYOO-VGOFMYFVSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Inhibition of Escherichia coli MurD after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 402.45, ALogP 2.98, HBA 6, HBD 3, PSA 108.63, QED 0.53
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: VESBRLWXQGRPDG-RGVLZGJSSA-N
Target: UDP-N-acetylmuramate--L-alanine ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P17952
Assay: Inhibition of Escherichia coli MurC after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 495.94, ALogP 5.04, HBA 6, HBD 3, PSA 120.99, QED 0.43
Compound (SMILES): Cc1cc(/C=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IHCFMJJRYZWSNP-RGVLZGJSSA-N
Target: UDP-N-acetylmuramate--L-alanine ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P17952
Assay: Inhibition of Escherichia coli MurC after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 540.4, ALogP 5.14, HBA 6, HBD 3, PSA 120.99, QED 0.39
Compound (SMILES): O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc2ccccc2[nH]1
InChIKey: NMOVXTOKZNAGGH-GDNBJRDFSA-N
Target: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P22188
Assay: Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 381.84, ALogP 3.65, HBA 3, HBD 2, PSA 65.2, QED 0.4
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LTRGRJOIAIYRCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2)ccc1Cl
InChIKey: LWGULHIUMBMSRR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl
InChIKey: YFFZLXAPKOKACC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl
InChIKey: GVIKXRIOBFGDFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: JAJZURBQJLCEQE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: GVURCJXFYIMVMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1cc(C(CC2CNC2)Oc2ccccc2Cl)ccc1Cl
InChIKey: FQRVPUNOHDAYPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccccc1OC(CC1CNC1)c1ccc(Cl)c(F)c1
InChIKey: AVYVBCVILBXGLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1cccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)c1
InChIKey: PMFYWAOJTSDFLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1
InChIKey: NFVMXEOTEJTNLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1cc(O)cc(-c2c(-c3cc(NC[C@H](C)O)nc(-c4cccnc4)n3)cnn2C)c1
InChIKey: LDSOHXSUSOKKCL-HNNXBMFYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) assessed as remaining activity
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 416.49, ALogP 3.41, HBA 8, HBD 3, PSA 108.98, QED 0.44
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: UFOGKVCQIBKIPF-XWTMOSNGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 484.69, ALogP 1.98, HBA 6, HBD 3, PSA 107.61, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-NMLBUPMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): O=C1N[C@@H]2CCCCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: ZQICYEMFUJEREY-NAVOZUGXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.79, ALogP 3.2, HBA 6, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCOCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: KEWVXCHCIIDYGU-MWDXBVQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.66, ALogP 0.83, HBA 7, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2
InChIKey: GHEMSUBEZDZMNW-HAGHYFMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 2.62, HBA 6, HBD 3, PSA 107.61, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCCCSSCCCCC[C@@H](NC1=O)C(=O)N2
InChIKey: QUONJWHHYGIQCS-RCTAOEEJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorescent substrate Ac-KGLGK(Ac)-MCA after 30 mins by fluorescence plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.81, ALogP 3.58, HBA 6, HBD 3, PSA 107.61, QED 0.44
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-SFTDATJTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72