lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: RQKFFSAFDLENHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 631.97, ALogP 7.72, HBA 6, HBD 1, PSA 98.5, QED 0.2
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: RQKFFSAFDLENHQ-VXKWHMMOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 631.97, ALogP 7.72, HBA 6, HBD 1, PSA 98.5, QED 0.2
Compound (SMILES): Clc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1CC1c1ccc(-c2nnn[nH]2)nc1
InChIKey: LLAYWKQGNBCRJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 579.88, ALogP 7.6, HBA 7, HBD 1, PSA 102.61, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: YTQLUZBGWZQARS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 611.91, ALogP 7.84, HBA 5, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): O=C(NCCS(=O)(=O)O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: KCIHDFUMQGXFFF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 661.99, ALogP 7.65, HBA 6, HBD 2, PSA 118.73, QED 0.16
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@H](c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: CEDVQQBJHWLXPI-MXVIHJGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.88, ALogP 9.12, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: CEDVQQBJHWLXPI-BGYRXZFFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.88, ALogP 9.12, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@](O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: BLUPXUIEWBLQAV-ZOXYEEGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 584.88, ALogP 8.22, HBA 5, HBD 2, PSA 92.79, QED 0.22
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@](O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)cc1
InChIKey: QHDIUVPBUZOQJN-ZOXYEEGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 584.88, ALogP 8.22, HBA 5, HBD 2, PSA 92.79, QED 0.22
Compound (SMILES): CO[C@]1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C[C@H](c2cccc(C(=O)O)c2)C1
InChIKey: SVDIXBKDHATQRG-VYFJIZOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 598.91, ALogP 8.88, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCO[C@]1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C[C@H](c2cccc(C(=O)O)c2)C1
InChIKey: SMDWLPRLUOUPSS-VDVQIJNHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 612.94, ALogP 9.27, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@](OCCO)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: WMCDAJXORMHUQQ-VDVQIJNHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 628.94, ALogP 8.24, HBA 6, HBD 2, PSA 102.02, QED 0.17
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1[C@H]1C[C@](O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
InChIKey: KHTWMUPBBFFKQN-JUYNHDIISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 616.93, ALogP 8, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): Cn1nc(C(=O)O)c2ccc([C@H]3C[C@](O)(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)cc21
InChIKey: KPBBOMNCCUQQCP-MEMSOADYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 638.94, ALogP 8.11, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): O=C(O)c1cccc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: PDOUFQOWISOLIC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 585.87, ALogP 7.16, HBA 6, HBD 2, PSA 96.03, QED 0.23
Compound (SMILES): O=C(O)c1cncc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: RECGOOIVMAFZGM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.86, ALogP 6.56, HBA 7, HBD 2, PSA 108.92, QED 0.24
Compound (SMILES): c1cncc(COc2ccc3[nH]nc(-c4nc5cc(N6CCCCC6)ccc5[nH]4)c3c2)c1
InChIKey: GLMOWJZAIYMEMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.51, ALogP 5.07, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCCCC6)ccc5[nH]4)c3c2)nc1
InChIKey: DSAYKPYMTVBWGX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 424.51, ALogP 5.07, HBA 5, HBD 2, PSA 82.72, QED 0.41
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCCCC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: FOWSCFNFJFQSQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 507.43, ALogP 6.94, HBA 5, HBD 2, PSA 82.72, QED 0.27
Compound (SMILES): CCC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCCCC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: WZPUHLVKYQFUJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 521.45, ALogP 7.33, HBA 5, HBD 2, PSA 82.72, QED 0.24
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCCCC5)ccc4[nH]3)c2c1)c1c(Cl)ccnc1Cl
InChIKey: QGVWOPLCQCNGAH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 507.43, ALogP 6.94, HBA 5, HBD 2, PSA 82.72, QED 0.25
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: AZEJCKFRNKNLKB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 424.29, ALogP 5.95, HBA 4, HBD 2, PSA 79.48, QED 0.37
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4ccccc4o3)c2c1)c1c(Cl)cncc1Cl
InChIKey: MJDJBGMYWSQWDT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 425.28, ALogP 6.21, HBA 5, HBD 1, PSA 76.83, QED 0.37
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4ccccc4s3)c2c1)c1c(Cl)cncc1Cl
InChIKey: LRZVAVFNSMWGDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 228.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.34, ALogP 6.68, HBA 5, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: YGIBFXGLELLTGI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 423.3, ALogP 6.55, HBA 3, HBD 2, PSA 66.59, QED 0.34
Compound (SMILES): Cc1cccc2[nH]c(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)nc12
InChIKey: LTFQTECLBSQBGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 438.32, ALogP 6.26, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4c(N5CCCCC5)cccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: NCNCLPFEZAIABU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.43, ALogP 6.94, HBA 5, HBD 2, PSA 82.72, QED 0.27
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(F)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BCBKLTORPXXDMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 442.28, ALogP 6.09, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)nc2c1
InChIKey: VOMLBRGMKFYAOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.32, ALogP 6.26, HBA 4, HBD 2, PSA 79.48, QED 0.35
Compound (SMILES): COc1ccc2[nH]c(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)nc2c1
InChIKey: HUCPOBAORROUHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.32, ALogP 5.96, HBA 5, HBD 2, PSA 88.71, QED 0.34
Compound (SMILES): CNc1ccc2[nH]c(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)nc2c1
InChIKey: AZMWGZVPAMERHK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.33, ALogP 5.99, HBA 5, HBD 3, PSA 91.51, QED 0.3
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(C5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: NUMZOUWDKZZHAY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.45, ALogP 6.76, HBA 5, HBD 2, PSA 82.72, QED 0.27
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: XCUHFBQSGFOCNR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 590.56, ALogP 7.4, HBA 6, HBD 2, PSA 85.96, QED 0.21
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JZMMRIIMJLFYOI-XYPWUTKMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.47, ALogP 6.13, HBA 6, HBD 3, PSA 94.75, QED 0.25
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): CCN1CCN(c2ccc3[nH]c(-c4n[nH]c5ccc(OC(C)c6c(Cl)cncc6Cl)cc45)nc3c2)CC1
InChIKey: WTYAEMYGNSRASK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.47, ALogP 6.09, HBA 6, HBD 2, PSA 85.96, QED 0.27
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCOCC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GPPKLMYVHZCXOC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 509.4, ALogP 5.78, HBA 6, HBD 2, PSA 91.95, QED 0.31
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JQKDGGRZIBHFLB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 536.47, ALogP 6.09, HBA 6, HBD 2, PSA 85.96, QED 0.28
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N(C)C(=O)CN(C)C)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: FARNSAZMRIPYES-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.44, ALogP 5.47, HBA 6, HBD 2, PSA 103.03, QED 0.28
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(NCCN(C)C)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: QTUYPIHERHUIJG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.43, ALogP 5.92, HBA 6, HBD 3, PSA 94.75, QED 0.24
Compound (SMILES): COCCNc1ccc2[nH]c(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)nc2c1
InChIKey: FFSYNGCPGHEZNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.39, ALogP 6.01, HBA 6, HBD 3, PSA 100.74, QED 0.23
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(CCO)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: KJAJDINGBBZCDE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.34, ALogP 5.48, HBA 5, HBD 3, PSA 99.71, QED 0.31
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): C[C@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(CCO)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: KJAJDINGBBZCDE-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.34, ALogP 5.48, HBA 5, HBD 3, PSA 99.71, QED 0.31
Compound (SMILES): C[C@H](Oc1ccc2[nH]nc(-c3nc4cc(CCO)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: KJAJDINGBBZCDE-LBPRGKRZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.34, ALogP 5.48, HBA 5, HBD 3, PSA 99.71, QED 0.31
Compound (SMILES): O=c1cc(-c2cc(O)c(O)cc2Cc2ccccc2)oc2cc(O)cc(O)c12
InChIKey: YZHNQMGHXBKYIT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using FAM-Bid peptide as substrate by fluorescence polarization-based assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 376.36, ALogP 3.87, HBA 6, HBD 4, PSA 111.13, QED 0.4
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3cc(O)c(O)cc3Cc3ccccc3)oc2c1
InChIKey: XEDIVVGQTOTJSS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using FAM-Bid peptide as substrate by fluorescence polarization-based assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.39, ALogP 4.18, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc3ccccc3cc2cc1O
InChIKey: LQZJRPBDZCPBEJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.36, ALogP 4.95, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CGNQQFGZUXCJTK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 495.45, ALogP 5.69, HBA 6, HBD 2, PSA 152.68, QED 0.23
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)Cc1cc(Cl)cc(Cl)c1-2
InChIKey: GZDLWFSZTBRVDP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 543.23, ALogP 8.49, HBA 2, HBD 2, PSA 66.4, QED 0.24
Compound (SMILES): O=c1c2cc(Cl)ccc2c2ccc(Cl)cc2c(=O)n1-c1ccc2c(c1)Cc1cc(Cl)cc(Cl)c1-2
InChIKey: QOISMTJCLHKVAI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 525.22, ALogP 7.69, HBA 3, HBD 0, PSA 39.07, QED 0.22
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(O)c2)n1
InChIKey: USZFAGSFWNNZLX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Inhibition of human 17-beta-HSD14 using estradiol as substrate after 15 mins by fluorimetric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.3, ALogP 3.24, HBA 5, HBD 3, PSA 90.65, QED 0.51
Compound (SMILES): CCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIKey: DUEKVISQHAGTMD-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.49, ALogP 3.61, HBA 4, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): CCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIKey: GFFIMABVDTTYPO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.52, ALogP 4, HBA 4, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): CCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIKey: JMXXPJNOLYALNC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.6, ALogP 5.03, HBA 4, HBD 0, PSA 51.88, QED 0.39
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1Cl
InChIKey: HTQITRXKQVAIKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 386.86, ALogP 4.03, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)NC(=O)CSc1nc2ccccc2nc1C
InChIKey: ZUNAITMOASVAQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 366.45, ALogP 3.69, HBA 5, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3nc2C)cc1
InChIKey: ANEYEOULSIHKKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 366.45, ALogP 3.69, HBA 5, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(=O)NC(=O)CSc2nc3ccccc3nc2C)c1
InChIKey: BMZHFSVRVXVZIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 380.47, ALogP 4, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1cccc(F)c1C
InChIKey: UCNVLWAPQHQQKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 384.44, ALogP 3.83, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2nc1C(F)(F)F)NC(=O)Nc1ccccc1Cl
InChIKey: KOOPWOFYSFXHKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 440.83, ALogP 4.74, HBA 5, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1
InChIKey: ZFCDNONWGMYBHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)C1CCOCC1
InChIKey: FXWFTCYWKMRSGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC1: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. Trypsin Coupled Assay: HDAC1-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tweem-20 (Zymed 00-3005), 0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.18 ug/ml HDAC1 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 18uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.37, ALogP 3.3, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccncc2)cc1NC(=O)C1CCOCC1
InChIKey: QOXDPHKBAHJSPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC1: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. Trypsin Coupled Assay: HDAC1-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tweem-20 (Zymed 00-3005), 0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.18 ug/ml HDAC1 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 18uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Nc1ccc(-c2cccnc2)cc1NC(=O)C1CCOCC1
InChIKey: HYAZKPMDQHTRMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC1: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. Trypsin Coupled Assay: HDAC1-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tweem-20 (Zymed 00-3005), 0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.18 ug/ml HDAC1 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 18uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(Cl)cc2)cc1NC(=O)C1CCOCC1
InChIKey: SYFXSABDVJCEFI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC1: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. Trypsin Coupled Assay: HDAC1-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tweem-20 (Zymed 00-3005), 0.05% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.18 ug/ml HDAC1 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 18uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.82, ALogP 3.95, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1CCCCO1
InChIKey: XNQXGDUSAYAYNB-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.36, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1CCCCO1
InChIKey: XNQXGDUSAYAYNB-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 314.36, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCCOC1
InChIKey: UZLKENXSFHFRJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCc2ccccc2O1
InChIKey: ABPFJJGEOBFFPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 362.4, ALogP 4.41, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1Cc2ccccc2CO1
InChIKey: FVTBTHDXSZOXNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 362.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1COc2ccccc2C1
InChIKey: XUSNOOWXXNLURK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.4, ALogP 4.26, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C2COCC21
InChIKey: IFZXXRSSOBBLAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 312.34, ALogP 2.91, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-XGBSXSJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-ACHSLPGTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1Cl
InChIKey: CCKWMWIBTCPOKM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 427.32, ALogP 5, HBA 6, HBD 1, PSA 71.75, QED 0.5
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)c1
InChIKey: AKVSJXRSIWVHQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)c1
InChIKey: KZYRIPLWMMBMBL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 392.88, ALogP 4.35, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: UEVMXEZUMHYJAY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 352.42, ALogP 2.52, HBA 7, HBD 1, PSA 80.98, QED 0.78
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1
InChIKey: MQDVTXABMFOTPZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 388.46, ALogP 3.7, HBA 7, HBD 1, PSA 80.98, QED 0.58
Compound (SMILES): c1cc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)ccn1
InChIKey: LGMXKAFOZXXFQI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.38, ALogP 1.91, HBA 7, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(c3ccncc3)CS4)[nH]n2)cc1
InChIKey: XWNUPPQOQUEWGH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.42, ALogP 3.09, HBA 7, HBD 1, PSA 84.64, QED 0.61
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)s1
InChIKey: MFKNYPKFTRCBBQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.87, ALogP 3.23, HBA 7, HBD 1, PSA 71.75, QED 0.76
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)s1
InChIKey: QVEWLOKTIAQSDI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.9, ALogP 4.41, HBA 7, HBD 1, PSA 71.75, QED 0.55
Compound (SMILES): C1=Nn2c(nnc2-c2[nH]nc3c2CCC3)SC1
InChIKey: IXJCFQCADDLFOG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.3, ALogP 1.1, HBA 6, HBD 1, PSA 71.75, QED 0.82
Compound (SMILES): C1=Nn2c(nnc2-c2cc(-c3ccccc3)n[nH]2)SC1
InChIKey: DMAQGOLEDCMJHD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.33, ALogP 2.27, HBA 6, HBD 1, PSA 71.75, QED 0.78
Compound (SMILES): C1CCC(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)CC1
InChIKey: KIRLBJSSZPKSLP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.45, ALogP 3.05, HBA 6, HBD 1, PSA 71.75, QED 0.92
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(C3CCCCC3)CS4)[nH]n2)cc1
InChIKey: HUDOWYBEANTLQD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.48, ALogP 4.23, HBA 6, HBD 1, PSA 71.75, QED 0.75
Compound (SMILES): COc1ccc(C2CSc3nnc(-c4[nH]nc5c4CCC5)n3N2)cc1
InChIKey: NLLNVXXGIMOXRQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 2.56, HBA 7, HBD 2, PSA 80.65, QED 0.75
Compound (SMILES): COc1ccc(C2CSc3nnc(-c4cc(-c5ccccc5)n[nH]4)n3N2C(C)=O)cc1
InChIKey: OPFCDJGPHLBHPQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.51, ALogP 3.68, HBA 7, HBD 1, PSA 88.93, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIKey: BVNLYJVVVUDOPS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-inhibitor complex incubated for 2 hrs by Michaelis-Menten equation analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.5, ALogP 6.61, HBA 1, HBD 2, PSA 57.53, QED 0.27
Compound (SMILES): O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: GAMSNABJTRSYDT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK cells using oleoyl-lysophosphatidylcholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 40 mins by AmplexRed dye based fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.33, ALogP 3.35, HBA 5, HBD 2, PSA 100.21, QED 0.69
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: HEAMPEAZFMWFJG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX in human MDA-MB-4355 cells using lysophosphatidylcholine as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by choline release assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 398.88, ALogP 4.57, HBA 6, HBD 1, PSA 72.94, QED 0.54
Compound (SMILES): Fc1ccc(-c2cc(-c3nnc4n3N=C(c3ccc(Cl)c(Cl)c3)CS4)[nH]n2)cc1
InChIKey: WYUJRQWLCNKQOM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.31, ALogP 5.14, HBA 6, HBD 1, PSA 71.75, QED 0.47
Compound (SMILES): Clc1ccc(-c2cc(-c3nnc4n3N=C(c3ccc(Cl)c(Cl)c3)CS4)[nH]n2)cc1
InChIKey: NYUVMLNSRYQMSO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 461.77, ALogP 5.65, HBA 6, HBD 1, PSA 71.75, QED 0.43
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCCC4)SC2)cc1Cl
InChIKey: LPUKIEATFPNEKH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 405.31, ALogP 4.21, HBA 6, HBD 1, PSA 71.75, QED 0.69
Compound (SMILES): CC1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: FXYPPPBQIAYYJT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.31, ALogP 4.21, HBA 6, HBD 1, PSA 71.75, QED 0.69
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2C)cc1
InChIKey: VXXGLIVQSASNGZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.45, ALogP 2.91, HBA 7, HBD 1, PSA 80.98, QED 0.77
Compound (SMILES): CC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccccc1
InChIKey: OMXOROAIBLTXLR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 372.46, ALogP 4.08, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): CC1Sc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N=C1c1ccccc1
InChIKey: FZNDXSOXXZDUFL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.45, ALogP 4.22, HBA 6, HBD 1, PSA 71.75, QED 0.57