lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/N=N/c2nc3ccccc3s2)cc1
InChIKey: XEZYAUBFSFAVEP-ISLYRVAYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.37, ALogP 4.78, HBA 5, HBD 0, PSA 40.85, QED 0.65
Compound (SMILES): CN(C)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)cc1
InChIKey: MTVHQZNEVDXDEI-VHEBQXMUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.82, ALogP 5.43, HBA 5, HBD 0, PSA 40.85, QED 0.6
Compound (SMILES): COc1ccc2c(c1)sc(/N=N/c1ccc(N(C)C)cc1)[n+]2C
InChIKey: WVUKFQBBZVBJRZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.43, ALogP 4.22, HBA 5, HBD 0, PSA 41.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/N=N/c2sc3ccccc3[n+]2C)cc1
InChIKey: IXDNMOPXWORAQV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.41, ALogP 4.21, HBA 4, HBD 0, PSA 31.84, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C2CC2)cc1
InChIKey: UQGRJQRMBOWTMS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.47, ALogP 4.76, HBA 2, HBD 0, PSA 7.12, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccc(F)cc3[n+]2Cc2ccccc2)cc1
InChIKey: AVKZWRKVWVBMFG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 389.52, ALogP 5.61, HBA 2, HBD 0, PSA 7.12, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2Cc1ccccc1
InChIKey: PJXMXSMWSMKWSE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.56, ALogP 5.78, HBA 2, HBD 0, PSA 7.12, QED 0.39
Compound (SMILES): CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21
InChIKey: NYOBROGIUZRYDL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.62, ALogP 6.4, HBA 3, HBD 0, PSA 16.35, QED 0.28
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(F)cc2)cc1
InChIKey: FRMFJIGBEPXABF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.52, ALogP 5.61, HBA 2, HBD 0, PSA 7.12, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ONJVOMSTNJIAOG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 447.63, ALogP 7.14, HBA 2, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2-c2ccccc2)cc1
InChIKey: DSYITRPJKFHTFC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.63, ALogP 7.14, HBA 2, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2cccc(OC(=O)c3ccccc3)c2)cc1
InChIKey: CHYSCSIAUBDUAX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Displacement of thioflavin T from insulin receptor by thioflavin-T fluorescent dye assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.64, ALogP 6.69, HBA 4, HBD 0, PSA 33.42, QED 0.14
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: LYCULYABSZPOPO-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.43, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1
InChIKey: WYYNFHYJIMPILR-MANSERQUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.46, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)c(I)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZILVUMKQTCCDKV-XNISGKROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.27, ALogP 3.34, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1I
InChIKey: VXHRYYJRPBBRRE-ABFRBSLYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.3, ALogP 3.59, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1I
InChIKey: HBHKUPUWRATWLQ-IDCNUPLLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.33, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)c(I)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: OPYJLQBLPXEIHM-NZPGVSJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.33, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1I
InChIKey: FQPIVYZRQDXHIS-ISARSNTHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.35, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)c(I)c2)C[C@@H]2CC[C@H]1N2
InChIKey: IHNILTTUADKTCG-MXYBEHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.25, ALogP 3, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-XNISGKROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1I
InChIKey: IRUCTNUIGISRRP-ABFRBSLYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.3, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)c(I)c2)C[C@@H]2CC[C@H]1N2
InChIKey: BKHDTODCSABTEV-JFOHDYCDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: STQJLCIXSTXFST-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 577.68, ALogP 6.66, HBA 6, HBD 2, PSA 102.68, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NCAWYFSYLMNGPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.68, ALogP 6.69, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RIZLSQIVYHEYRR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.68, ALogP 6.69, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WMGJGWKGRCCRQX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 591.71, ALogP 6.7, HBA 6, HBD 2, PSA 102.68, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VOOYDDCVNCKBLQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 591.71, ALogP 6.7, HBA 6, HBD 2, PSA 102.68, QED 0.17
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cccnc2)c1F
InChIKey: FRMBYOWCMGOCQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.37, ALogP 2.76, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(N)nc2)c1F
InChIKey: CDDYERXWVMMNOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.38, ALogP 2.35, HBA 5, HBD 3, PSA 114.18, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F
InChIKey: OJZKGEWGLIEDBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.28, ALogP 3.11, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(Cl)cc2N1
InChIKey: QMADAJQMIDIYRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 380.79, ALogP 3.73, HBA 5, HBD 3, PSA 104.21, QED 0.64
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccc(Cl)cc2N1
InChIKey: RQVFWSSKGKZGCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.68, ALogP 4.64, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): NCCCc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIKey: ZBKQJJYTVPHYDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.88, ALogP 3.93, HBA 5, HBD 3, PSA 92.93, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1
InChIKey: LIXHSYCKAGJUFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.93, ALogP 3.79, HBA 6, HBD 2, PSA 73.39, QED 0.65
Compound (SMILES): NC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIKey: RJHLEBPOYFKDRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.81, ALogP 3.13, HBA 5, HBD 3, PSA 110, QED 0.65
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc2-c2ccc(Cl)cc2N1
InChIKey: FFZVYDXVTYFQQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.93, ALogP 4.71, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIKey: HXROKNBNIHOSFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.97, ALogP 4.07, HBA 6, HBD 2, PSA 104.29, QED 0.56
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(C(=O)NCCN4CCOCC4)c3)nc2-c2ccc(Cl)cc2N1
InChIKey: IZRZENGGACXGJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.97, ALogP 3.1, HBA 7, HBD 3, PSA 108.48, QED 0.48
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIKey: UUDBSVCJXTXMCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.93, ALogP 4.53, HBA 5, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1
InChIKey: WHFMFBKDGPWVTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.96, ALogP 3.78, HBA 6, HBD 2, PSA 73.39, QED 0.63
Compound (SMILES): CN(C)CC1CC1c1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIKey: UHAOCIFGWUPNHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.94, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)c[nH]c12
InChIKey: RZAFGCJAAYEIMV-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
InChIKey: HRIMLSKWGJERPD-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1
InChIKey: WWEHZPFFGZLBOV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: LKTUCRCSDXSENT-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
InChIKey: XXPNWYXHQVWMTB-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: ZLXIUIBLWYKVOG-LUTIACGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.63, ALogP 4.05, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIKey: GVJALQHQZPOADA-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.63, ALogP 3.88, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccn4)c3)c2s1
InChIKey: IUPSVOSSHSTCNC-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.62, ALogP 3.28, HBA 7, HBD 5, PSA 110.27, QED 0.2
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1
InChIKey: PVJNMWAQIUNUKH-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 484.02, ALogP 4.1, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIKey: QFGOTCHUFZRMMD-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 467.57, ALogP 3.59, HBA 6, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccn4)c3)c2s1
InChIKey: IGZSZKKVFOSODP-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 450.56, ALogP 2.85, HBA 7, HBD 5, PSA 110.27, QED 0.24
Compound (SMILES): COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1
InChIKey: PLKYHUCBRLEYME-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): C1=C/CN(Cc2ccccn2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: MFQNYMZZSRZQKB-DAFODLJHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.56, ALogP 5.62, HBA 6, HBD 1, PSA 63.17, QED 0.4
Compound (SMILES): COCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: IGRKSDPUORCBFN-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.53, ALogP 4.67, HBA 6, HBD 1, PSA 59.51, QED 0.63
Compound (SMILES): OCCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: HWIHAMKZTYYAKI-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.5, ALogP 4.02, HBA 6, HBD 2, PSA 70.51, QED 0.63
Compound (SMILES): O=C(N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F
InChIKey: RJXSWQAGHJRLJJ-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 5.12, HBA 5, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): CC(C)NCC(=O)N1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: NSTKOFAZZWRLGR-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.58, ALogP 4.55, HBA 6, HBD 2, PSA 79.38, QED 0.56
Compound (SMILES): COc1ccc2cc1CN(C)C/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2
InChIKey: BTJHWCJCRJUEGO-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.5, ALogP 4.67, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1
InChIKey: VQNXOAVFMIVTAT-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.92, ALogP 5.31, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1
InChIKey: KPEWGEQNXTXESG-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.47, ALogP 5.56, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): COc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: KDMLFRHBNDIVSK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.83, ALogP 4.6, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21
InChIKey: FVSIJTPSJWTFGY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.85, ALogP 4.47, HBA 6, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): Fc1ccc2c(CN(c3cccc(Cl)c3)c3ncccn3)cncc2c1F
InChIKey: AOCBNXDMMFBXEF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.8, ALogP 5.29, HBA 4, HBD 0, PSA 41.91, QED 0.48
Compound (SMILES): [O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1
InChIKey: ICCJGMYUKMDUCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.8, ALogP 4.53, HBA 4, HBD 0, PSA 55.96, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C
InChIKey: XSYGBVSQKPLETJ-ANULTFPQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CC(C)OC(=O)[C@@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C
InChIKey: VQGZQBKAHKWBNQ-LDVJMBRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1[C@@H]2CC[C@H]1[C@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-WKAQUBQDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1nc(-c3ccccc3)no1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-NMLBUPMWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1nnc(-c3ccccc3)o1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BTMJKIPIYJYOOV-NMLBUPMWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: UBNCTIDXQDCEPI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: VCHFIBMKLXOVLQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.61, ALogP 4.39, HBA 4, HBD 3, PSA 73.47, QED 0.56
Compound (SMILES): CN(C)CCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: MEYIYGKCAHZIAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 468.67, ALogP 5.17, HBA 4, HBD 3, PSA 73.47, QED 0.35
Compound (SMILES): CN(C)CCCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: RQNJRVQQMBXVGJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 496.72, ALogP 5.95, HBA 4, HBD 3, PSA 73.47, QED 0.26
Compound (SMILES): CN(C)CCOCCOCCOCCOCCOCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
InChIKey: JLOQZFMMLGUNGI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 632.82, ALogP 3.69, HBA 9, HBD 3, PSA 119.62, QED 0.15
Compound (SMILES): CCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: MNTFKMPXPXGHPX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 440.61, ALogP 4.44, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIKey: WWPKTSZSUTVGDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SitT1 by Fluor de Lys fluorescence assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 440.61, ALogP 4.61, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3F)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UEBSEYNILIIMEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 549.65, ALogP 6.82, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SGICQOPXUHBZIZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.65, ALogP 6.82, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): O=c1ccoc2ccc(OCCc3ccccc3)cc12
InChIKey: OWKASAAWGOHLSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCCCc3ccccc3)cc12
InChIKey: QHRCIDQKDVDIES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.32, ALogP 3.8, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=c1ccoc2ccc(OCc3cccc(Cl)c3)cc12
InChIKey: LZSGDYJGWAZCCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(Cl)cc3)cc12
InChIKey: MJXARBMPJZTTEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 25.31 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3cccc(Br)c3)cc12
InChIKey: MXILSZWAJLSRLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(Br)cc3)cc12
InChIKey: KQZUFMSIIAMVMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=c1ccoc2ccc(OCc3cccc(F)c3)cc12
InChIKey: NAVJTJDFGNYCAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(F)cc3)cc12
InChIKey: ZAEOWYZCSKLZMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 15.62 nM (pChEMBL 7.809999942779541)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1cccc(COc2ccc3occc(=O)c3c2)c1
InChIKey: ABDIJUBDZNYCOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): Cc1ccc(COc2ccc3occc(=O)c3c2)cc1
InChIKey: COLKPNMAWBIMKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): N#Cc1cccc(COc2ccc3occc(=O)c3c2)c1
InChIKey: BMJHUNBHMOGRSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 277.28, ALogP 3.24, HBA 4, HBD 0, PSA 63.23, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1F
InChIKey: CWDHWLRBSAIDBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F
InChIKey: RBRLMIRWHYZLCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.46, ALogP 2.71, HBA 6, HBD 3, PSA 120.08, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: BPBSSSKRQRFVCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated Erk phosphorylation in human A375 cells after 1 hr by fluorescence analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 411.85, ALogP 3.15, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2)cc(Cl)c2cccnc12
InChIKey: LQXDDYGFBJHSFV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): Oc1c([C@H](Nc2ccccn2)c2ccccc2)cc(Cl)c2cccnc12
InChIKey: LQXDDYGFBJHSFV-LJQANCHMSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CN(C)CCOc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIKey: INPMKJOPCCGMEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.9, ALogP 3.98, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(N4CCOCC4)c3)nc2-c2ccc(Cl)cc2N1
InChIKey: OKFZXTFQSOFHTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.89, ALogP 3.87, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIKey: MNKMQDDRFGLUQN-UKTHLTGXSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.46, ALogP 5.19, HBA 5, HBD 0, PSA 53.99, QED 0.36
Compound (SMILES): COc1cc(-c2[nH]ccc2Cl)oc1C1=C2N=C3C=C2[C@H](C(C)C)[C@H]1CCCCCCCC3
InChIKey: AKRWVQHAEBBOTI-WZONZLPQSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 453.03, ALogP 8.07, HBA 3, HBD 1, PSA 50.52, QED 0.51
Compound (SMILES): C[N+](C)(CCCCNC(=O)Cc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIKey: KFEPDUMPYCQNSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.1, ALogP 2.82, HBA 7, HBD 4, PSA 145.25, QED 0.18
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: GBGBEPNHQREJDZ-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.53, ALogP 3.93, HBA 9, HBD 3, PSA 148.46, QED 0.24
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1cc(O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: CCBPZTVQNFLRDW-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.49, ALogP 3.71, HBA 8, HBD 4, PSA 142.39, QED 0.39
Compound (SMILES): COc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIKey: RVHTZJHRUXAALA-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.52, ALogP 4.01, HBA 8, HBD 3, PSA 131.39, QED 0.42
Compound (SMILES): CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIKey: YMVHWNQNRJLTTN-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma expressed in MG-63 cells by reporter gene-based transactivation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 529.55, ALogP 4.4, HBA 8, HBD 3, PSA 131.39, QED 0.38