lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Receptor for retinol uptake STRA6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BX79
Assay: Binding affinity to human STRA6 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 39.41 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Receptor for retinol uptake STRA6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BX79
Assay: Binding affinity to human STRA6 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 73.54 nM (pChEMBL 7.130000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: Binding affinity to human STRADA incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 19.76 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: Binding affinity to human STRADA incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 19.76 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Transducin beta-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12788
Assay: Binding affinity to human TBL3 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 3141.64 nM (pChEMBL 5.5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Transducin beta-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12788
Assay: Binding affinity to human TBL3 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 4699.74 nM (pChEMBL 5.329999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Tektin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V4
Assay: Binding affinity to human TEKT1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 43963.91 nM (pChEMBL 4.360000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Tektin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V4
Assay: Binding affinity to human TEKT1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 43963.91 nM (pChEMBL 4.360000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Binding affinity to human TESK1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Binding affinity to human TESK1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Testis-expressed protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXF1
Assay: Binding affinity to human TEX10 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 17882.22 nM (pChEMBL 4.75)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Testis-expressed protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXF1
Assay: Binding affinity to human TEX10 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 17973.87 nM (pChEMBL 4.75)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Dimethyladenosine transferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5Q4
Assay: Binding affinity to human TFB2M incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 233.02 nM (pChEMBL 6.630000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Dimethyladenosine transferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5Q4
Assay: Binding affinity to human TFB2M incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 233.02 nM (pChEMBL 6.630000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit Tim10 (SINGLE PROTEIN), Homo sapiens
UniProt: P62072
Assay: Binding affinity to human TIMM10 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit Tim10 (SINGLE PROTEIN), Homo sapiens
UniProt: P62072
Assay: Binding affinity to human TIMM10 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 27.94 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Macoilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5G2
Assay: Binding affinity to human TMEM57 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 84.92 nM (pChEMBL 7.070000171661377)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Macoilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5G2
Assay: Binding affinity to human TMEM57 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 91.96 nM (pChEMBL 7.039999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Tubulin beta-4A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04350
Assay: Binding affinity to human TUBB4A incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 6.342 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Tubulin beta-4A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04350
Assay: Binding affinity to human TUBB4A incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 6.342 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 G2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60604
Assay: Binding affinity to human UBE2G2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4.161 nM (pChEMBL 8.380000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 G2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60604
Assay: Binding affinity to human UBE2G2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 4.161 nM (pChEMBL 8.380000114440918)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPU5
Assay: Binding affinity to human USP24 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 31745.49 nM (pChEMBL 4.5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPU5
Assay: Binding affinity to human USP24 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 31745.49 nM (pChEMBL 4.5)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Binding affinity to human USP9X incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 60.27 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Binding affinity to human USP9X incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 60.27 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Vacuolar protein sorting-associated protein 51 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UID3
Assay: Binding affinity to human VPS51 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 5201.41 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Vacuolar protein sorting-associated protein 51 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UID3
Assay: Binding affinity to human VPS51 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 5201.41 nM (pChEMBL 5.28000020980835)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ribosome biogenesis protein WDR12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZL7
Assay: Binding affinity to human WDR12 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 1.206 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ribosome biogenesis protein WDR12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZL7
Assay: Binding affinity to human WDR12 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 1.206 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Exportin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0E2
Assay: Binding affinity to human XPO4 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 5.695 nM (pChEMBL 8.239999771118164)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Exportin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0E2
Assay: Binding affinity to human XPO4 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 5.944 nM (pChEMBL 8.229999542236328)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Y-box-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P16989
Assay: Binding affinity to human YBX3 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 15365.57 nM (pChEMBL 4.809999942779541)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Y-box-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P16989
Assay: Binding affinity to human YBX3 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 15365.57 nM (pChEMBL 4.809999942779541)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Protein YIF1A (SINGLE PROTEIN), Homo sapiens
UniProt: O95070
Assay: Binding affinity to human YIF1A incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 30.01 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Protein YIF1A (SINGLE PROTEIN), Homo sapiens
UniProt: O95070
Assay: Binding affinity to human YIF1A incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 30.01 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: YTH domain-containing family protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5A9
Assay: Binding affinity to human YTHDF2 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 68.45 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: YTH domain-containing family protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5A9
Assay: Binding affinity to human YTHDF2 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 68.45 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Zinc finger CCHC domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NZY4
Assay: Binding affinity to human ZCCHC8 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 16878.88 nM (pChEMBL 4.769999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Zinc finger CCHC domain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NZY4
Assay: Binding affinity to human ZCCHC8 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 16878.88 nM (pChEMBL 4.769999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Putative uncharacterized protein ZNF436-AS1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NC38
Assay: Binding affinity to human ZNF436-AS1 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 4502.1 nM (pChEMBL 5.349999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Putative uncharacterized protein ZNF436-AS1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NC38
Assay: Binding affinity to human ZNF436-AS1 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 8641.52 nM (pChEMBL 5.059999942779541)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16836
Assay: Binding affinity to human HADH incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 6.252 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16836
Assay: Binding affinity to human HADH incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 6.252 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
Assay: Binding affinity to human SRPR incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 39442.05 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
Assay: Binding affinity to human SRPR incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 39442.05 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Large ribosomal subunit protein bL9m (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYD2
Assay: Binding affinity to human MRPL9 incubated for 45 mins by Kinobead based pull down assay
Measurement: Kd = 9584.27 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Large ribosomal subunit protein bL9m (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYD2
Assay: Binding affinity to human MRPL9 incubated for 45 mins by Kinobead based pull down assay
Measurement: ED50 = 9584.27 nM (pChEMBL 5.019999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHB4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Affinity Biochemical interaction (Microscale thermophoresis (MST) assay) EUB0000143b EPHA2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Affinity Biochemical interaction (Microscale thermophoresis (MST) assay) EUB0000143b EPHB4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Selectivity interaction (Kinase panel (TR-FRET-based LanthaScreen™ and Caliper mobility shift assays)) EUB0000143b ABL1
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA1
Measurement: IC50 = 303.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA2
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA3
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA4
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA5
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA6
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHA8
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHB2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHB3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHB4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000143b EPHB6
Measurement: IC50 = 4477.1 nM (pChEMBL 5.349999904632568)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Selectivity interaction (Kinase panel (TR-FRET-based LanthaScreen™ and Caliper mobility shift assays)) EUB0000143b RAF1
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Kinase panel (TR-FRET-based LanthaScreen™ and Caliper mobility shift assays)) EUB0000143b SRC
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2
InChIKey: WFRDJXWKISASKT-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.5, ALogP 4.47, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): CN1CCN(C(C)(C)C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)CC1
InChIKey: YUUKPJCDDFQGKN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 489.66, ALogP 3.97, HBA 4, HBD 1, PSA 59.13, QED 0.71
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccc([N+](=O)[O-])cc3nc12
InChIKey: VTUGXCZRGXSART-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 608.62, ALogP 5.25, HBA 10, HBD 2, PSA 177.14, QED 0.18
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCCC1)c1nnnn1-c1ccc(OCc2ccccc2)cc1
InChIKey: XIOMVAXTYYYDFP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 557.05, ALogP 6.09, HBA 7, HBD 3, PSA 117.95, QED 0.2
Compound (SMILES): Cc1cc(Cl)ccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: UXMFTTBXIOICMJ-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.88, ALogP 4, HBA 6, HBD 3, PSA 126.56, QED 0.32
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccc(F)c4)c(F)cc3F)cc1CC2
InChIKey: DQSILGBQJHRVKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 529.52, ALogP 5.79, HBA 4, HBD 3, PSA 87.3, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: YFOIZXNCLHFEBR-URAFIAKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1111.31
Compound (SMILES): COC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: NPRSISATMOANBV-SHGNCEPCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 400.52, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1cc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc(OC)c1OC
InChIKey: JWDOAGVEAWCPHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.55, ALogP 4.37, HBA 10, HBD 2, PSA 111.48, QED 0.31
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1-c1nnc(-c2ccccc2)s1
InChIKey: VWIAGVWYSJBLRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.89, ALogP 5.22, HBA 6, HBD 0, PSA 60.67, QED 0.4
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1OC(F)(F)F)CCCCC2
InChIKey: NQRSQQUYVBAWFU-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.46, ALogP 5.52, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CCN(CC(=O)N(C)C)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: OJBADMYPEAMXFW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.85, ALogP 4.96, HBA 6, HBD 1, PSA 62.63, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(C4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-XWYQMZBESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(NCCN2CCC(Cc3ccccc3)CC2)cc1C(F)(F)F
InChIKey: JCKHKBBUDPZMOB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.44, ALogP 4.98, HBA 4, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: IQEKJQLLVILLTE-PPOGYWQOSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1875.33
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CN1CC2C(=O)N(Cc3ccccc3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: NCCUFUYPORBWPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 41160 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.4, ALogP 1.55, HBA 5, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Clc1ccccc1NCc1nc(-c2ccncc2)n[nH]1
InChIKey: SCRQGWBROQONGF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.74, ALogP 3.13, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)[O-])cc1.O=C(NCCCCN1CC[N+]2(CCOc3ccccc32)CC1)c1cc2ccccn2n1
InChIKey: XPGSJIUQAJGTDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell membranes
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.54, ALogP 2.56, HBA 5, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1
InChIKey: JZWNOQPPTJNKSF-NFBKMPQASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455, ALogP 4.23, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): COc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: WZYSCCQDQKYJAY-BTYIYWSLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.96, ALogP 5.61, HBA 6, HBD 1, PSA 74.6, QED 0.51
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(OC(F)(F)F)cc4Br)cc3)cc2n1
InChIKey: UMGGFVAOWVEZEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: GQELDQNCFLLRTB-RXFWQSSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): O=C(C1CCN(c2cc(Oc3cccc(F)c3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: LIKFVWGXKFGBBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.5, ALogP 4.21, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)c1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: VGEJHKWFVZPCTL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.71, ALogP 2.85, HBA 4, HBD 1, PSA 72.44, QED 0.94
Compound (SMILES): COc1ccc(C(=O)N(OCc2cccc(Cl)c2)C(C)C(=O)O)cc1
InChIKey: FKIZFOXAOIYHQH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.8, ALogP 3.4, HBA 4, HBD 1, PSA 76.07, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OC/C=C/COc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])cc5)cc(=O)c34)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: QSHKRVQXWPBZFZ-MBCFVHIPSA-J
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin assessed as loss of intrinsic tryptophan fluorescence at 250 uM by spectrofluorometric method
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 912.81, ALogP 3.97, HBA 18, HBD 4, PSA 333.28, QED 0.08
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccc(F)cc2F)cc(Cl)c2cccnc12
InChIKey: YGDCNKXGFIGFSB-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.81, ALogP 5.47, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): NC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: FWXRRJODQJLGKY-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 372.43, ALogP 2.36, HBA 7, HBD 2, PSA 121.19, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)C[C@H](C)O1
InChIKey: CZVGDPRMVBLABU-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.54, ALogP 2.54, HBA 9, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): O=C(O)C1CCN(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1
InChIKey: UQCQBIIVOAGZIQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.24, ALogP 4.48, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC[C@@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O
InChIKey: DDIWZQGTNVZJGO-GXHWQPOYSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction of CYP24a1 gene after 18 hrs by dual-luciferase transcriptional reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.66, ALogP 5.08, HBA 4, HBD 3, PSA 69.92, QED 0.57
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1cc(-c2ccc(F)cn2)nn1
InChIKey: YLBYPMTXVWAXOX-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.48, ALogP 2.92, HBA 8, HBD 0, PSA 94.62, QED 0.44
Compound (SMILES): Cc1cc(Nc2cc(Cl)c(Cl)c(Cl)c2)nc(N)n1
InChIKey: JRTRSHYDPCSVQR-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 303.58, ALogP 4.07, HBA 4, HBD 2, PSA 63.83, QED 0.82
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(OCCO)cc3)c2c1N
InChIKey: DDVTXKLEPJCEAF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 473.65, ALogP 4.95, HBA 8, HBD 2, PSA 104.32, QED 0.33
Compound (SMILES): O=c1cc(SCc2ccccn2)nc2ccccn12
InChIKey: BPQHMBSDSOMOQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 269.33, ALogP 2.38, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: KBCISYCUHRRWQT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.65, ALogP 6.33, HBA 5, HBD 2, PSA 77.57, QED 0.26
Compound (SMILES): O=C(c1ccn(-c2ccccc2)n1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: XBKHLFAWUYOVIF-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.41, ALogP 5.52, HBA 4, HBD 0, PSA 58.44, QED 0.37
Compound (SMILES): CSc1ccc2cc(-c3ccc([C@@H](Oc4cc(N5CCC6(CC5)CN[C@H](C(=O)O)C6)nc(N)n4)C(F)(F)F)cc3)ccc2n1
InChIKey: PGFCYWJOABKNRD-WNCULLNHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 624.69, ALogP 5.71, HBA 9, HBD 3, PSA 126.49, QED 0.22