lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF-1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE using MCA-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE using MCA-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate preincubated for 10 mins measured by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human Met
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
InChIKey: DACARRUBIAXSBX-IBGZPJMESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 using aggrecan-IGD as substrate measured after 15 mins by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.54, ALogP 2.41, HBA 8, HBD 4, PSA 164.02, QED 0.29
Compound (SMILES): Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIKey: CZRLAOXITNZAJA-FQEVSTJZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 using aggrecan-IGD as substrate measured after 15 mins by ELISA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 573.48, ALogP 4.38, HBA 6, HBD 3, PSA 125.69, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1
InChIKey: LKXFSTAQMOENSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.69, HBA 10, HBD 2, PSA 114.39, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1
InChIKey: XWKJUHBICAMYNW-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.44, ALogP 3.13, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Cl)cc2)nn1
InChIKey: SZXWAKPMCPLFHO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.02, ALogP 5.12, HBA 7, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIKey: HFSNRVGMOFVTNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.47, ALogP 5.23, HBA 7, HBD 1, PSA 80.12, QED 0.3
Compound (SMILES): N#Cc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1
InChIKey: KJUFSJAIWRYVQG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 494.58, ALogP 4.34, HBA 8, HBD 1, PSA 103.91, QED 0.36
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cn(CC(=O)c2ccc(Cl)cc2)nn1
InChIKey: UXLURNTZBCRJRN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505, ALogP 5.55, HBA 8, HBD 0, PSA 77.32, QED 0.23
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCc1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIKey: UKEBBUDIQDJNOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.45, ALogP 5.66, HBA 8, HBD 0, PSA 77.32, QED 0.21
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NCc1cn(CC(=O)c2ccc(Br)cc2)nn1
InChIKey: VIPICDITMTXKGZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of partially purified human recombinant FTase measured for 15 mins by automated fluorescence based assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 534.44, ALogP 4.84, HBA 7, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: BGUDCWHWRPWMRI-MHWRWJLKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.19, ALogP 0.93, HBA 6, HBD 5, PSA 131.25, QED 0.16
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1
InChIKey: RZGWIZIPFZROQZ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: PCQQFHBCWBFDEF-NTEUORMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.21, ALogP 1.57, HBA 5, HBD 4, PSA 81.92, QED 0.29
Compound (SMILES): O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: OFVVEEGKXCCFDK-OQLLNIDSSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.16, ALogP 0.54, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)C(F)C2)CC1
InChIKey: UVNVDXZOLDWJKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 3.89, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CC3CC(n4c(=O)[nH]c5ccccc54)CC3C2)CC1
InChIKey: QRRQQYRPTIHQKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 4.19, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIKey: GRLHAVISXZHNTO-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Antagonist activity at rat muscarinic M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 2.92, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-UNMCSNQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human fetal fibroblast assessed as SnCl2-induced PGF2alpha production after 40 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-AKAXFMLLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: FCRCLSDNFGBESZ-CIEDQVTBSA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: JWZSSEWMVYKYKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biochemical assay: ELISA, cell free
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.67, ALogP 5.21, HBA 6, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)c(C)sc21
InChIKey: AFIXFFULGZXNJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.63, ALogP 5.57, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2ncnc12
InChIKey: RGXIGVIQTHRPTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 383.5, ALogP 2.78, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XWPJLGDKHKMXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor transfected in CHO cells assessed as increase in forksolin stimulated cAMP production by scintillation counting analysis
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 459.59, ALogP 4.45, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: VRJHLQCRQKFOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 352.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(CC)nn(C)c21
InChIKey: SFIYKAOEKVQMFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.51, ALogP 3.55, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(CC)nn(C)c21
InChIKey: JGBRLAUJLHTDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 424.59, ALogP 4.19, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: HVARCGCHTAQUHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.64, ALogP 4.92, HBA 5, HBD 1, PSA 68.92, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cnn(C)c21
InChIKey: JLRWXZDRAZQWDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 344.46, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cnn(C)c21
InChIKey: MNNZEZWGQJQHEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.49, ALogP 3.38, HBA 5, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cnn(C)c21
InChIKey: PUUYIGONXWIUKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 5342 nM (pChEMBL 5.269999980926514)
Descriptors: MW 396.54, ALogP 3.62, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)noc21
InChIKey: BMNUQAZPOQDTNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 345.44, ALogP 3.55, HBA 5, HBD 1, PSA 77.13, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)noc21
InChIKey: KSNNTOPCPZZHSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 359.47, ALogP 3.94, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIKey: BBFSXGGHVLOEMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 397.52, ALogP 4.19, HBA 5, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)csc21
InChIKey: FZAWWBUFWDNIHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 360.52, ALogP 4.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)csc21
InChIKey: OZBJFLMZWUDPCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.55, ALogP 5.01, HBA 4, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIKey: HRLKLBHUUARAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.6, ALogP 5.26, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: QWWIQCNBCCSETJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): CCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CCRVBVOPXQWFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.46, ALogP 2.91, HBA 5, HBD 1, PSA 68.92, QED 0.91
Compound (SMILES): C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XDQKZKVOUNRTNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.29, HBA 5, HBD 1, PSA 68.92, QED 0.88
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XRDHVWZYNOSNQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.75
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2Cc1ccccc1
InChIKey: JYEFPJKEFHNPMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.48, ALogP 3.15, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: VLCRLODYWJIILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-KOMQPUFPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-FZNQNYSPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: KEWRWAAUFINIRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: OBTIUCWWJXZKHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.56, ALogP 3.93, HBA 5, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: JGJAHDJMUVNSEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 438.62, ALogP 4.71, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIKey: XXPWCWGFJLGBFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 2256 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.53, ALogP 3.79, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: YVITVABZYDPMHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: SBMZVMAQHHRTLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.53, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C[S+](C)[O-])c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: RTEBTDAJVQZWBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 495.6, ALogP 3.53, HBA 6, HBD 2, PSA 112.61, QED 0.46
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: RSYSXDBUOKOFIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.54, ALogP 3.29, HBA 5, HBD 2, PSA 107.04, QED 0.55
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: UBFBCNIBTXDRJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.84, QED 0.22
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: ZPBRNNLSMHDHFY-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.56, ALogP 4.88, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2[nH]ncc2c1
InChIKey: MEIGAGGFRISEMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(cnn2C)c1
InChIKey: UPKSXVLHHYRHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.6, ALogP 4.7, HBA 6, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncnn2c1
InChIKey: VVUAISPVTHIENZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 533.56, ALogP 3.85, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: TZKBVRDEOITLRB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: PZVUMQCERICNEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 518.54, ALogP 4.38, HBA 5, HBD 2, PSA 77.15, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: MLJBVAHRZATRDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 546.6, ALogP 4.94, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: IVHGBCHHMXTINX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 28.71 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.61, ALogP 5.25, HBA 5, HBD 2, PSA 77.15, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: QZIPFXBDHNETBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 552.99, ALogP 5.03, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C)c2c1
InChIKey: DPKVKUFCPDBWMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 546.6, ALogP 4.99, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C3CC3)c2c1
InChIKey: UMYCRRLKKNLFAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 572.64, ALogP 5.56, HBA 5, HBD 2, PSA 77.15, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(-c3ccccc3)c2c1
InChIKey: ZCVSFAMUZKLEDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 608.67, ALogP 6.35, HBA 5, HBD 2, PSA 77.15, QED 0.23
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc12
InChIKey: PJUBIESWUWVCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 36.56 nM (pChEMBL 7.440000057220459)
Descriptors: MW 562.6, ALogP 4.69, HBA 6, HBD 2, PSA 86.38, QED 0.34