lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(n3ccnc3)C[C@@H]12
InChIKey: TYOXIARGQUYXDO-YPMSEQNPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5 mins followed by protein addition measured after 20 mins by beta counting method
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.46, ALogP 3.91, HBA 4, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): C[C@]12Cc3cc[nH]c3C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: QMOWAWMOTVYLNZ-XULDOOEHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release preincubated for 5 mins followed by protein addition measured after 20 mins by beta counting method
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.47, ALogP 3.97, HBA 2, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): Fc1ccc(-c2cc(-n3cccc3)c3ccccc3n2)cc1
InChIKey: QYBMDBQSZNIXPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using testosterone as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.32, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): N#Cc1ccc(C(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: IQJMKRMGKMJWQI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells using [1beta-3H] androstenedione as substrate assessed as tritiated H2O release after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.3, ALogP 2.33, HBA 7, HBD 1, PSA 123.89, QED 0.62
Compound (SMILES): COc1ccc2c(Cc3ccccc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: MSKFMSQRCOUSSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human placental microsomal aromatase using androgen as substrate
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 376.84, ALogP 5.71, HBA 3, HBD 0, PSA 39.44, QED 0.43
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: XFUAIDJRQHJHQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 394.47, ALogP 4.48, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: XUJJBMZPMLNONI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 5134 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.46, ALogP 4.61, HBA 4, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: IBZZAQSQRCIFKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2137 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.47, ALogP 5.49, HBA 4, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: GPYAHJUSGKQNLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.92, ALogP 5.13, HBA 4, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: IAJXDQINNGAKBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.5, ALogP 4.78, HBA 4, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)c(C)c1
InChIKey: PQFNFRSEXIYWLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.53, ALogP 5.09, HBA 4, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: GNGMUNQVTZBDMB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 422.48, ALogP 4.11, HBA 4, HBD 0, PSA 57.69, QED 0.47
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)C(=O)c2ccccc21
InChIKey: UXNNBWHSRNIPJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.45, ALogP 3.7, HBA 5, HBD 0, PSA 70.83, QED 0.48
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: VGNZCNSIYXPDGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 484.6, ALogP 6.06, HBA 4, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C(=O)c2ccccc21
InChIKey: RQSFKRZXBDSWEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 4249 nM (pChEMBL 5.369999885559082)
Descriptors: MW 452.51, ALogP 4.2, HBA 6, HBD 0, PSA 59.08, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)c2ccccc21
InChIKey: KATSAUONYMCTIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.46, ALogP 3.87, HBA 5, HBD 0, PSA 53.51, QED 0.5
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)c2)nc2ccccc21
InChIKey: FCKSLAFXXUZLQM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 535.68, ALogP 4.62, HBA 8, HBD 0, PSA 70.39, QED 0.33
Compound (SMILES): Cn1c(-c2cccc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)c2)nc2ccccc21
InChIKey: YUGZVIKQWJLOIO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells incubated for 3 hrs by fluorescence competitive displacement assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.58, ALogP 5.51, HBA 6, HBD 1, PSA 63.05, QED 0.38
Compound (SMILES): CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIKey: LQHDJQIMETZMPH-ZBFHGGJFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sHE assessed as product formation preincubated for 30 mins followed by addition of (3-phenyl-cyano-(6-methoxy-2-naphthalenyl)methyl ester-2-oxirane-acetic acid as substrate measured after 30 mins by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.47, ALogP 3.4, HBA 7, HBD 3, PSA 115.62, QED 0.62
Compound (SMILES): Cc1c(C(C)(C)C(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: RGDQOWOXOPKOJU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.25, ALogP 4.09, HBA 2, HBD 1, PSA 44.02, QED 0.83
Compound (SMILES): Cc1c(C(C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: RPRIQIQXZRSMBO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 297.2, ALogP 3.66, HBA 2, HBD 1, PSA 44.02, QED 0.8
Compound (SMILES): Cc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: JKQWXQJQOWSJLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.17, ALogP 4.2, HBA 2, HBD 1, PSA 44.02, QED 0.77
Compound (SMILES): Cc1c(C(O)(C(C)C)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: LVUGWKHGHLIJEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 325.25, ALogP 4.29, HBA 2, HBD 1, PSA 44.02, QED 0.82
Compound (SMILES): Cc1c(C(O)(C2CC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: CYBHECFCNVAAOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 323.24, ALogP 4.05, HBA 2, HBD 1, PSA 44.02, QED 0.83
Compound (SMILES): Cc1c(C(O)(C2CCC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIKey: FLKGCAFFTSCJKE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 337.26, ALogP 4.44, HBA 2, HBD 1, PSA 44.02, QED 0.81
Compound (SMILES): N#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIKey: ZHPARMBRLANIFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.14, ALogP 3.89, HBA 2, HBD 1, PSA 44.02, QED 0.79
Compound (SMILES): CCC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: VAVXNTLZPNGTDJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 297.2, ALogP 3.74, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): CC(C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: RKUFRYWOALTUGQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.23, ALogP 3.98, HBA 2, HBD 1, PSA 44.02, QED 0.84
Compound (SMILES): N#Cc1ccc(C(O)(CO)C(F)(F)F)cc1C(F)(F)F
InChIKey: HPRKNPPWGZUWAK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.17, ALogP 2.32, HBA 3, HBD 2, PSA 64.25, QED 0.82
Compound (SMILES): N#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1C(F)(F)F
InChIKey: PZDOVCCZORXBKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 309.21, ALogP 3.74, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): N#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1C(F)(F)F
InChIKey: MMMYZRNEJXYROM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 323.24, ALogP 4.13, HBA 2, HBD 1, PSA 44.02, QED 0.83
Compound (SMILES): C=CC(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: KBMOFJHJKCXQNL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.18, ALogP 3.51, HBA 2, HBD 1, PSA 44.02, QED 0.67
Compound (SMILES): C=C(C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: XCOVFURQZRWADU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 309.21, ALogP 3.9, HBA 2, HBD 1, PSA 44.02, QED 0.66
Compound (SMILES): C/C=C(\C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: RUSCPZZVDILQDB-FPYGCLRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.24, ALogP 4.29, HBA 2, HBD 1, PSA 44.02, QED 0.65
Compound (SMILES): Cc1c(C#N)ccc(C(C)(O)C(F)(F)F)c1C
InChIKey: BJJHUSLTSXCGQZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.23, ALogP 2.94, HBA 2, HBD 1, PSA 44.02, QED 0.82
Compound (SMILES): Cc1c(C#N)ccc(C(O)(C(C)C)C(F)(F)F)c1C
InChIKey: JQSOFDXIGDBUMX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 271.28, ALogP 3.58, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): Cc1c(C#N)ccc(C(O)(C2CC2)C(F)(F)F)c1C
InChIKey: UYXVVSWJILONOU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.27, ALogP 3.34, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): Cc1c(C#N)ccc(C(O)(CC(C)(C)C)C(F)(F)F)c1C
InChIKey: SNDXHQNQRJBXOB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.34, ALogP 4.36, HBA 2, HBD 1, PSA 44.02, QED 0.88
Compound (SMILES): CC(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIKey: JUUXHAPTFRLEKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 277.67, ALogP 3.62, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): CC(C)(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIKey: FUXMFAORWFAPQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.7, ALogP 4.01, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): N#Cc1ccc(C(O)(C2CC2)C(F)(F)F)cc1Cl
InChIKey: RSHRRURAGJEAOC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 275.66, ALogP 3.37, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): N#Cc1ccc(C(O)(C2CCC2)C(F)(F)F)cc1Cl
InChIKey: SDXQMCKHQYIEIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 289.68, ALogP 3.76, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): N#Cc1ccc(C(O)(C2CCCC2)C(F)(F)F)cc1Cl
InChIKey: FKYYTPUGGPJIAL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 303.71, ALogP 4.15, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIKey: XDPPZKFNSSUCSJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 284.06, ALogP 3.63, HBA 2, HBD 1, PSA 44.02, QED 0.86
Compound (SMILES): CCC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIKey: GSVTYGMCBILLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 298.09, ALogP 4.02, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): CC(C)C(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIKey: CIGVNILYHNZANB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 312.12, ALogP 4.27, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): N#Cc1ccc(C(O)(C2CC2)C(F)(F)F)c(Cl)c1Cl
InChIKey: KDDDXOAYMREKOB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of human androgen receptor expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 310.1, ALogP 4.02, HBA 2, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)n2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: DPHXTJJOYFZBPD-HNNXBMFYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.33, ALogP 3.17, HBA 7, HBD 2, PSA 126.44, QED 0.32
Compound (SMILES): O=C1COc2c([C@@H](O)CNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
InChIKey: LUKIJOMOVGMWEG-VWLOTQADSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 593.55, ALogP 4.04, HBA 7, HBD 5, PSA 123.16, QED 0.18
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-SFHVURJKSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)[C@@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-GOSISDBHSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc(F)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: IINNNJBWTYKOMN-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.33, ALogP 3.31, HBA 5, HBD 2, PSA 104.32, QED 0.39
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)cc1
InChIKey: GZPIECMFJJLDAB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.9, ALogP 3.12, HBA 6, HBD 2, PSA 113.55, QED 0.35
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc(Cl)c(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: HIODZLFURPDYIG-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 493.78, ALogP 3.83, HBA 5, HBD 2, PSA 104.32, QED 0.37
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc3c(c2)OC(F)(F)O3)N=C1c1ccc(Cl)cc1
InChIKey: MPXAINRFRDZPAA-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.88, ALogP 2.84, HBA 7, HBD 2, PSA 122.78, QED 0.36
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2ccc(OC(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIKey: ZYPGSOMXKJFTQJ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.9, ALogP 3.12, HBA 6, HBD 2, PSA 113.55, QED 0.35
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)NCCc2cccc(Cl)c2)N=C1c1ccc(Cl)cc1
InChIKey: XNIAJVBBQGWZHD-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.39, ALogP 2.89, HBA 5, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)NCCCC(F)(F)F)N=C1c1ccc(Cl)cc1
InChIKey: OLVJICCLAJDEDD-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.87, ALogP 2.34, HBA 5, HBD 2, PSA 104.32, QED 0.28
Compound (SMILES): CCCCN/C(=N/C#N)N1CC(N(CC)C(=O)CO)C(c2ccc(Cl)cc2)=N1
InChIKey: DRBVFAILYCGTBT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 1.8, HBA 5, HBD 2, PSA 104.32, QED 0.31
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)NCCC2CC2)N=C1c1ccc(Cl)cc1
InChIKey: TYUIWCLYIDJSSB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.91, ALogP 1.8, HBA 5, HBD 2, PSA 104.32, QED 0.4
Compound (SMILES): N#C/N=C(/Nc1cccc(OC(F)F)c1)N1CC(NC(=O)CO)C(c2ccc(Cl)cc2)=N1
InChIKey: DYLJLPCCRJBRDQ-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.84, ALogP 2.39, HBA 6, HBD 3, PSA 122.34, QED 0.34
Compound (SMILES): CCCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)cc1
InChIKey: KXQOLUSTCNPLGY-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.93, ALogP 3.51, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): N#C/N=C(/Nc1cccc(OC(F)F)c1)N1CC(N(CC2CC2)C(=O)CO)C(c2ccc(Cl)cc2)=N1
InChIKey: BYVBIQQSTKWQBX-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using Btn-Ahx GSRAHSSHLKSKKGQSTSRH-amide as substrate after 30 mins in presence 3H-SAM of by scintillation proximity assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.94, ALogP 3.51, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: DEFAYNRLVWAXIN-GBYJYRDPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 31340 nM (pChEMBL 4.5)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CCCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: ASFDWCMXZHPPAH-JGKWCCMASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22420 nM (pChEMBL 4.650000095367432)
Descriptors: MW 711.98, ALogP 2.16, HBA 8, HBD 7, PSA 198.77, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CC2CCNCC2)cc1
InChIKey: BCIGLCKWKIPDLT-XLQDAESGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 654.88, ALogP 1.79, HBA 7, HBD 8, PSA 204.32, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCNCC2)cc1
InChIKey: HJHJTXDLUSVMRQ-XLQDAESGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 652.87, ALogP 2.01, HBA 7, HBD 8, PSA 204.32, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(C=C2CCN(C)CC2)cc1
InChIKey: RZAPXYCGYWBHRY-VJPAEBCTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 666.89, ALogP 2.35, HBA 7, HBD 7, PSA 195.53, QED 0.08
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(C)C2CCCNC2)cc1
InChIKey: SKXKXLCLBGQWQM-YPBBTIAZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 683.92, ALogP 1.43, HBA 8, HBD 8, PSA 207.56, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC2CCNCC2)cc1
InChIKey: ITWYQGFOJBTGHP-XLQDAESGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.9, ALogP 1.09, HBA 8, HBD 9, PSA 216.35, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(C)C2CCNCC2)cc1
InChIKey: HUNNYECWHMENPS-STJKXBAKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 683.92, ALogP 1.43, HBA 8, HBD 8, PSA 207.56, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DAKDLEPIVSHAHD-HYFAYLNHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 765.96, ALogP 1.03, HBA 9, HBD 10, PSA 251.1, QED 0.05
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)[C@@H](C)CC)ccc1CN1CCNCC1
InChIKey: WXYUVVULEOHOBQ-NLQTYAGUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 794.01, ALogP 1.73, HBA 9, HBD 9, PSA 240.1, QED 0.04
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)c(O)c1
InChIKey: PCUJQESXFBYXJB-KEKPXRHTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 679.87, ALogP 0.64, HBA 8, HBD 8, PSA 219, QED 0.06
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)CC(C)C)ccc1CN1CCNCC1
InChIKey: ASISNHBONPBCOR-FNTJJFKWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22610 nM (pChEMBL 4.650000095367432)
Descriptors: MW 707.92, ALogP 1.33, HBA 8, HBD 7, PSA 208, QED 0.06
Compound (SMILES): CC(C)CC(CC(=O)NC(Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@@H]2C)c(O)c1
InChIKey: SYRNCZRHVLTIBE-IDXQXUJMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 685.9, ALogP 0.74, HBA 9, HBD 9, PSA 227.79, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FZRGXXPJQBAEEG-FBUQYSLZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 31340 nM (pChEMBL 4.5)
Descriptors: MW 750.94, ALogP 2.05, HBA 8, HBD 9, PSA 236.86, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)cc1
InChIKey: QDHMBXKWFOTNLY-OGCBTBFQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 40380 nM (pChEMBL 4.389999866485596)
Descriptors: MW 664.85, ALogP 1.66, HBA 7, HBD 7, PSA 204.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(OC2CCNCC2)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YZHAKWIDOWLUNK-FTESWJSKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A2 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 22420 nM (pChEMBL 4.650000095367432)
Descriptors: MW 780.97, ALogP 2.06, HBA 9, HBD 9, PSA 246.09, QED 0.05
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ncccn4)CC3)cc2)C(=O)c2ccccc21
InChIKey: BALUHLXDWKRXCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 396.45, ALogP 3.27, HBA 6, HBD 0, PSA 66.4, QED 0.5
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(NC(=O)c3cccc(C(=O)Nc4cn(C[C@H]5O[C@H](OC)[C@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@@H]5OCc5ccccc5)nn4)c3)nn2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: WISYBQFKOJPGFY-YCCHISAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain using p-nitrophenyl phosphate as substrate by micro plate reader method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1191.35
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate by colorimetric method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2cn(CCCOc3ccc(O)c(C(=O)O)c3)nn2)[C@H]1OCc1cn(CCCOc2ccc(O)c(C(=O)O)c2)nn1
InChIKey: RSOTXJSJSXZUHP-XPKGJDMKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain using p-nitrophenyl phosphate as substrate by micro plate reader method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 924.96, ALogP 5.26, HBA 18, HBD 4, PSA 250.32, QED 0.05
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(C(=O)C(=O)Nc2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: NZHOJYVDRHNLLO-SDNYCIMKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate as substrate by colorimetric method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.64, ALogP 1.47, HBA 7, HBD 5, PSA 201.83, QED 0.09
Compound (SMILES): COC(=O)c1ccc(C(C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIKey: GWWTUJWRRCTCSI-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of flag-tagged human PTP1B (1 to 298 residues) catalytic domain expressed in Escherichia coli BL21 cells using fluorescein diphosphate as substrate by microplate reader method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 603.56, ALogP 6.53, HBA 6, HBD 2, PSA 114.54, QED 0.14
Compound (SMILES): Cc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)C(=O)c3ccc(F)cc3)cc2)n1
InChIKey: PESRLXVHZYZSRI-VMPITWQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of flag-tagged human PTP1B (1 to 298 residues) catalytic domain expressed in Escherichia coli BL21 cells using fluorescein diphosphate as substrate by microplate reader method
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 632.58, ALogP 7.88, HBA 5, HBD 2, PSA 113.52, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: UVMSRZSQDQTMKV-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 705.49, ALogP 2.33, HBA 6, HBD 8, PSA 236.58, QED 0.09
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@H]2[C@@H](OCc3ccccc3)[C@@H](OC)O[C@H](COCc3ccccc3)[C@H]2OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)OC)nn2)nn1
InChIKey: MPUIPEJTLNTFEA-BGGUQVENSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain expressed in Escherichia coli BL21 (DE3) cells using p-Nitrophenyl phosphate as substrate by microplate reader method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 892.96, ALogP 4.84, HBA 18, HBD 2, PSA 209.86, QED 0.09
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): CNc1ncc2cc(-c3ccc(N4CCCC4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: DGXXCBLTBPDFKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.91, ALogP 2.63, HBA 7, HBD 2, PSA 106.14, QED 0.63
Compound (SMILES): CNc1ncc2cc(-c3ccc(N4CCN(C)C4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: AZIVSHFSSVJZDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 441.92, ALogP 2.37, HBA 7, HBD 2, PSA 109.38, QED 0.61
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4ccn(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: XUTAQMUENAMFHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.91, ALogP 1.99, HBA 9, HBD 2, PSA 112.76, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4ccccc4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: PECFQZXWHUWECW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.9, ALogP 2.65, HBA 8, HBD 2, PSA 107.83, QED 0.48
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: SNYOTOIHSZLIAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 450.93, ALogP 2.96, HBA 8, HBD 2, PSA 107.83, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: VTJYENUZSYEIJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 451.92, ALogP 2.36, HBA 9, HBD 2, PSA 120.72, QED 0.46