lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin)
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human PARP6 (1 to 630 residues) expressed in Sf9 cells measured after 1 hr by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of MATE1 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using Omeprazole as substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PARP7 (400 to 657 residues) expressed in Sf9 cells measured after 1 hr by fluorescence assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA (unknown origin) in presence of ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of MATE2 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using Testosterone as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of N-terminal 6xHis/GST-tagged recombinant human PARP12 (500 to 701 residues) expressed in Sf9 cells measured after 1 hr by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B (unknown origin) in presence of ATP
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using Midazolam as substrate
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of N-terminal 6xHis/GST/TEV-tagged recombinant human PARP14 (1470 to 1801 residues) expressed in Sf9 cells measured after 1 hr by fluorescence assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2 (unknown origin) expressed in HEK293 cells assessed as inhibition of ASP+ uptake incubated for 5 mins by fluorescence based analysis
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to active GTP bound KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal GST-tagged recombinant human PARP15 (221 to 444 residues) expressed in Escherichia coli measured after 1 hr by fluorescence assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of ABCB1-mediated multidrug resistance in human A2780 ADR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: BZTYAVYCLPPSMR-MGRYNLJHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to inactive GDP bound KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 664.18, ALogP 6.63, HBA 8, HBD 1, PSA 108.96, QED 0.21
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) measured after 60 mins in presence of FAM-cAMP by FP assay
Measurement: IC50 = 543.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human NCI-H69AR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HTT (unknown origin) expressed in HEK cells incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C(C)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: BHDVEYOSQMNXPF-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T3U5
Assay: Reversal of ABCC10 (unknown origin) -mediated multidrug resistance transfected in human HEK293 MRP7 cells assessed as increase in paclitaxel-mediated cytotoxicity incubated for 68 hrs in presence of paclitaxel by MTT assay
Measurement: EC50 ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 398.47, ALogP 4.8, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of OCT1 (unknown origin) transfected in HEK293 cells
Measurement: IC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1
InChIKey: CFNQUHVMFGMRDC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in mammalian cells at 10 uM by automated patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.42, ALogP 1.61, HBA 6, HBD 2, PSA 113.22, QED 0.43
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QHMMZOKWGDLZLQ-DSITVLBTSA-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.59, ALogP 4.5, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C[C@H]4C[C@@H]3CO4)nc2OC(C)C)c1
InChIKey: YTRRVMRWZXCNKY-IEBWSBKVSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 411.5, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.75
Compound (SMILES): Cc1cc(N2CCOC(C(F)(F)F)C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: SIZXPDIZBRPMHU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 495.4, ALogP 4.17, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: RRRSIUBFHBEUGG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 114.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 301.39, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1cncc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)n1
InChIKey: JEMOXTLDWYKAJH-WHCXFUJUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.57, ALogP 2.33, HBA 10, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(NS(C)(=O)=O)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JKMSBESQQZLEJI-QFIPXVFZSA-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 613.06, ALogP 5.34, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IGDQSKQNQBOIBJ-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 573.02, ALogP 6.1, HBA 4, HBD 3, PSA 100.19, QED 0.32
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: ZPXQRKURXLSOCR-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 929.04, ALogP 4.53, HBA 17, HBD 2, PSA 210.01, QED 0.05
Compound (SMILES): Cc1cnc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1Nc1nccs1
InChIKey: PONORFHPBSAAPI-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.56, ALogP 3.9, HBA 8, HBD 2, PSA 100.11, QED 0.61
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: DGRDPOMPMQRQQA-GOSISDBHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Calu-6 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): CC(C)C(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: AJWXCWRYVUIFRS-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 = 18390 nM (pChEMBL 4.739999771118164)
Descriptors: MW 303.34, ALogP 2.98, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): C=CC(=O)N(c1ccc(Cl)cc1Cl)c1c(C#N)cnc2cc(OC)c(OC)cc12
InChIKey: SDTRCSUGRYAYDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.28, ALogP 5.28, HBA 5, HBD 0, PSA 75.45, QED 0.52
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccc(F)cc1)N2
InChIKey: CCHPDMPYBUHWEX-LRUHZDSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.37, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC(CCCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JHLLUNQBKKMZRU-RUZDIDTESA-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 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccc(=O)[nH]c2n1
InChIKey: SHOBEBPCCYUUDW-AWRGLXIESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.59, ALogP 3, HBA 5, HBD 4, PSA 115.98, QED 0.4
Compound (SMILES): CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCCCNC2=O
InChIKey: SDZBDOXBJADLGA-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 534.52, ALogP 4.34, HBA 6, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(CS(C)(=O)=O)c4)n3)cc21
InChIKey: RELMUQLAIBGESW-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.5, ALogP 3.55, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): Clc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2nonc2c1
InChIKey: SHIPGQAKTLJDPP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.81, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCCC4C3)nc2OCC(F)(F)F)c1
InChIKey: DYLCZRRTIJQWGV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.53, ALogP 4.9, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC)CC3
InChIKey: UXQXZNNZLGFAEP-HOJAQTOUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 283.46, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: HXIVPDQBEHXCEX-OAQYLSRUSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.59, ALogP 4.22, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: HVNQOVIMWDSWFV-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.58, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.51
Compound (SMILES): CNc1cccc(CNCCO)c1
InChIKey: MTOHZYTVDGRJSS-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 180.25, ALogP 0.81, HBA 3, HBD 3, PSA 44.29, QED 0.59
Compound (SMILES): Cl.NCC(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1
InChIKey: IWZVLOSDUWWSGL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 362.86, ALogP 4.47, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2ccccc2C#N)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: QTJVBTKDSNDSQN-KBTGMKBMSA-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) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: NEKFXAHRSUWTPW-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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.61, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)C(=O)NC2=O
InChIKey: HCVUEDZGGRNPIT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 3.78, HBA 3, HBD 1, PSA 69.96, QED 0.73
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-QZDZRYIRSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CC(=O)Nc1nc(OCc2ccc(Cl)c(Cl)c2)ccc1N
InChIKey: LXAASBPAEANXDI-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 = 10090 nM (pChEMBL 5)
Descriptors: MW 326.18, ALogP 3.51, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc(C4CC4)cs3)n2)cc1
InChIKey: BHKPPRCRPBZEIJ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.47, ALogP 3.08, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: YPYPFDBBGBUQEG-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.53, ALogP 4.18, HBA 8, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2sccc2n1
InChIKey: LTOZQUVADDIGCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 621.69, ALogP 7.08, HBA 10, HBD 0, PSA 91.08, QED 0.19
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCC(C#N)CC3)n2)C1
InChIKey: LRQCLIDDLJLHGI-HALSZTEXSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.71, ALogP 3.18, HBA 11, HBD 1, PSA 131.22, QED 0.58
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: RSBPQPXYVIMAQD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.46, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(N)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OAGKPNPSLSCBNW-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 534.97, ALogP 5.56, HBA 5, HBD 3, PSA 106.34, QED 0.37
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](Oc2ccc(Cc3ccc4c(n3)NCCC4)cc2)C1
InChIKey: DFEATOKBHYBXBK-NAKRPHOHSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 483.61, ALogP 5.19, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C4CCC3COC4)nc2OC(C)C)c1
InChIKey: DDDQPAPBVIBEPL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 425.53, ALogP 3.48, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(=O)[nH]ccc4c3)n2)CC1
InChIKey: SBTSXEFIOGLVSQ-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.49, ALogP 2.94, HBA 6, HBD 3, PSA 91.93, QED 0.53
Compound (SMILES): Cc1cc(N2C3CCC2COC3)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CERQHWDPWMKDQJ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 453.44, ALogP 3.77, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CC[C@H](c2ccccc2)CNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: JIOBACMSNFBUKR-QHLUZPDOSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: LHJMUCLIXBTWST-FQEVSTJZSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.9, ALogP 4.11, HBA 5, HBD 4, PSA 120.42, QED 0.37
Compound (SMILES): CC[C@@]12CC=C(C)C(C1)[C@H](c1ccc(OC)cc1)N2
InChIKey: UGVBITFKYRTLCO-LRUHZDSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 257.38, ALogP 3.84, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): C[C@H]1OCc2c1c(N)nc1cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc21
InChIKey: UXDMJCDMRWFBKD-CWTRNNRKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 458.44, ALogP 4.04, HBA 6, HBD 1, PSA 90.57, QED 0.62
Compound (SMILES): N#Cc1cc(C(=O)N2CCC[C@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1
InChIKey: YCEPTOSNCVVMQK-AWEZNQCLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to human CDK8 (1 to 403 residues)/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd < 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.43, ALogP 2.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCCO)CC3)nc2n1C1CCCC1
InChIKey: NGUCWQFIGVJAIF-QAQDUYKDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.55, ALogP 2.55, HBA 7, HBD 3, PSA 95.31, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-HUCYYKTBSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CN(C)C1
InChIKey: PPBWEXDLJLQQCM-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 485.51, ALogP 4.48, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)c1csc(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1
InChIKey: AYBOYECTRQBOIY-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 3.19, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QHMMZOKWGDLZLQ-DSITVLBTSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.59, ALogP 4.5, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: ZPXQRKURXLSOCR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 929.04, ALogP 4.53, HBA 17, HBD 2, PSA 210.01, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JUOQIJKSIUSNGN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 606.58, ALogP 5.53, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: NEKFXAHRSUWTPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.61, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.27
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: RSBPQPXYVIMAQD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.46, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NC4CCC(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: GJSMPQMLJGHRNJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 649.75, ALogP 5.29, HBA 10, HBD 3, PSA 153.12, QED 0.2
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](Oc2ccc(Cc3ccc4c(n3)NCCC4)cc2)C1
InChIKey: DFEATOKBHYBXBK-NAKRPHOHSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.61, ALogP 5.19, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): N#Cc1cc(C(=O)N2CCC[C@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1
InChIKey: YCEPTOSNCVVMQK-AWEZNQCLSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd < 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.43, ALogP 2.3, HBA 5, HBD 1, PSA 88.91, QED 0.92