lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc-(trifluoroacetyl)lysine-AMC as substrate
Measurement: IC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization by measuring MDL29,951 pEC50 at 100 nM preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): N#Cc1ccc(Nc2ncc(CO)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BTIFHVSNLZPXEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.42, ALogP 5.19, HBA 7, HBD 2, PSA 114.85, QED 0.41
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 25746 nM (pChEMBL 4.590000152587891)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of full length N-terminal GST-tagged human recombinant KAT8 (174 to 449 residues) using H4-derived peptide as substrate incubated for 60 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 in HEK293T cells assessed as beta-arrestin2 recruitment pretreated with coelenterazine for 10 mins followed by compound addition by BRET assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 4289.06
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to N-terminal GST fused his 6 tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hr Biolayer interferometry analysis
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Boc-(trifluoroacetyl)lysine-AMC as substrate
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization by measuring MDL29,951 pEC50 at 300 nM preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-tagged human recombinant p300 (965 to 1810 residues) expressed in Sf9 insect cells using H3-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to N-terminal GST fused his 6 tagged human BRD2 BD2 (347 to 455 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hr Biolayer interferometry analysis
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Boc-(trifluoroacetyl)lysine-AMC as substrate
Measurement: IC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization by measuring MDL29,951 pEC50 at 1000 nM preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel stably expressed in CHO cells at -80 mV holding potential by whole-cell patch-clamp analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to N-terminal GST fused his 6 tagged human BRDT BD2 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hr Biolayer interferometry analysis
Measurement: Kd = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) by FRET assay
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A2 (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Boc-(trifluoroacetyl)lysine-AMC as substrate
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 (unknown origin) using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch clamp method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: LIOJYBPXTAIBMQ-AREMUKBSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 530.67, ALogP 2.79, HBA 5, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): COc1cc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1C#N
InChIKey: AOVJIHSXUOAUAV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.55, ALogP 4.08, HBA 6, HBD 2, PSA 98.48, QED 0.52
Compound (SMILES): CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: ZAXKQERYROMVEX-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 660.85, ALogP 8.1, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: AAYWWKDCXDRIGJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 451.31, ALogP 3.15, HBA 6, HBD 4, PSA 133.04, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)c2)cn1
InChIKey: GYPGLHPZLLKPID-XMMPIXPASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 26.52 nM (pChEMBL 7.579999923706055)
Descriptors: MW 589.06, ALogP 7.19, HBA 4, HBD 3, PSA 100.19, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: QQRIHFSBMLPYPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 426.75 nM (pChEMBL 6.369999885559082)
Descriptors: MW 635.73, ALogP 4.85, HBA 10, HBD 2, PSA 144.33, QED 0.26
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCC3OCCO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: WTBLPBCQGYEGFF-PSWAGMNNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 732.91, ALogP 7.85, HBA 10, HBD 0, PSA 131.5, QED 0.19
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: JHFCZULVVJWKTJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF assay
Measurement: IC50 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 861.33, ALogP 6.21, HBA 12, HBD 3, PSA 181.21, QED 0.06
Compound (SMILES): CCOC(CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C)OCC
InChIKey: ZUUGLHCUZVZMDV-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 777.01, ALogP 9.26, HBA 10, HBD 0, PSA 131.5, QED 0.08
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCl)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LDMIXUCXOZEHAQ-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 709.32, ALogP 8.71, HBA 8, HBD 0, PSA 113.04, QED 0.11
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: IWAHAXOUBZATPA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.29, ALogP 2.64, HBA 6, HBD 4, PSA 119.05, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC(C)(C)[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BTYHHHKMVYAHBQ-HRQVEJTHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1641.91
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCN4CCN(c5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: ZQXSBRMPRUUMPJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 635.21 nM (pChEMBL 6.199999809265137)
Descriptors: MW 664.77, ALogP 3.69, HBA 11, HBD 2, PSA 147.57, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: CDEWAFZITHRKGB-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 556.95, ALogP 3.52, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCCC2)CC1
InChIKey: VNDRXHMLWXEKRR-MUUNZHRXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 530.71, ALogP 3.8, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: IVMUUHKIZMAKOC-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.38, ALogP 1.65, HBA 5, HBD 2, PSA 112.65, QED 0.77
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: SSJVXJFLUNRMMR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 736.88, ALogP 8.16, HBA 12, HBD 4, PSA 144.42, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: QMCWDZWXICNBHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.43, ALogP 2.82, HBA 8, HBD 2, PSA 96.87, QED 0.73
Compound (SMILES): COc1cc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1F
InChIKey: CPNIAQVBJRGYTE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: CNRSKKWDOFCHQQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): COc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: DAZIPBXVFDEIMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 378.44, ALogP 2.08, HBA 9, HBD 3, PSA 132.12, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@@H](N)CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)NC1=O
InChIKey: UJDWUVVMQYRRSE-HCIGELITSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at -80 mV holding potential incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1797.02
Compound (SMILES): CCOC(=O)Nc1ccc(OCc2ccc(F)cc2)nc1NC(C)=O
InChIKey: ZRPIUQZKRPQZAB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.35, ALogP 3.33, HBA 5, HBD 2, PSA 89.55, QED 0.84
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: HHKWGHVLYIUKFC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 510.64, ALogP 5.18, HBA 7, HBD 2, PSA 111.03, QED 0.27
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: XVHYCEURKGYNEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 496.61, ALogP 4.79, HBA 7, HBD 2, PSA 111.03, QED 0.31
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-OYPUMOIUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: GVINSAUKAXLOGA-NRFANRHFSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 562.98, ALogP 5.13, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3C(=O)c4ccccc4C3=O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FIJKJEZVXVXGDD-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 805.97, ALogP 8.38, HBA 10, HBD 0, PSA 150.42, QED 0.14
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: MZQCLGFIRPFSPG-UIDYPRJRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 515.6, ALogP 4.37, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VCECVKDSBZGOQR-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC(N)C2)c(Cl)c1Cl.Cl
InChIKey: IYDUZCIALHYZIU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by supercoiling plate assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.31, ALogP 3.15, HBA 6, HBD 4, PSA 133.04, QED 0.48
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCN(C)CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: MCCJVYDGXOPZOY-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 773.02, ALogP 7.72, HBA 10, HBD 0, PSA 119.52, QED 0.14
Compound (SMILES): CC1(C)CCCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIKey: IZDKIRNJUIPEPZ-NMZBPYGDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 521.7, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H]2CC(=O)N([C@H]3C[C@@H](CCc4ccc5c(n4)NCCC5)C3)C2=O)c(C)c1
InChIKey: WLWNNDJIVNITKH-PMOQBDJRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 510.66, ALogP 3.18, HBA 6, HBD 2, PSA 108.47, QED 0.55
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4cccc(F)c4)ccc3C2=O)C(=O)N1
InChIKey: IKDBDJNITQUCOU-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.36, ALogP 1.84, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC3(CC2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)c2ccccc23)CC1
InChIKey: QWQOOEZQDUFGPE-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 544.7, ALogP 2.57, HBA 5, HBD 1, PSA 84.4, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): OCCNCc1cccc(Nc2nnc(-c3ccccc3)o2)c1
InChIKey: AMACZHFRBVVRRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 2.56, HBA 6, HBD 3, PSA 83.21, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)ccn1
InChIKey: KQKZWQWSLMTLIX-HSZRJFAPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: TVTINLFHNUAYJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 704.83, ALogP 6.76, HBA 10, HBD 2, PSA 145.4, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN(C)CCCCCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: XCRZYFWVSPFQKV-RUDCESOPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1002.17
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(n2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: PJVKFGOOYYTRPN-XMMPIXPASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 503.65, ALogP 2.41, HBA 6, HBD 2, PSA 89.01, QED 0.63
Compound (SMILES): CCN(CC)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BFIKJUDCRRKFMU-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 731.97, ALogP 8.43, HBA 9, HBD 0, PSA 116.28, QED 0.17
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: YDKGAFLLEDYAIB-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.4, ALogP 2.01, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VMKLTAACNYFJPH-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 686.89, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
InChIKey: MNOPHTXOYIDKKA-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.4, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: RQBSHIMZDAGLNN-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccc(-c2ccc(NS(C)(=O)=O)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VBCIEMQTDIDCRH-JOCHJYFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 583.03, ALogP 5.58, HBA 5, HBD 3, PSA 117.26, QED 0.34
Compound (SMILES): CC(C)C(=O)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: GXKZMYCKAIFSDI-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 702.89, ALogP 8.27, HBA 9, HBD 0, PSA 130.11, QED 0.12
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)cc2)C(C)(C)C)cc1
InChIKey: IZFBTNXXALPDEM-JPTLTNPLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1009.12
Compound (SMILES): CC(C)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: VJJSNNFIVGLNMC-PSWAGMNNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 702.93, ALogP 9.13, HBA 8, HBD 0, PSA 113.04, QED 0.19