lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 13.34 nM (pChEMBL 7.880000114440918)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 22.05 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 18.25 nM (pChEMBL 7.739999771118164)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 12.15 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 35.15 nM (pChEMBL 7.449999809265137)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.018 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 39.04 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant full length human His-tagged MEK1 expressed in baculovirus expression system using ERK K52R dead variant as substrate preincubated for 20 mins followed by incubation with 33P-ATP addition for 2 hrs by hotspot kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of recombinant full length human His-tagged MEK2 expressed in baculovirus expression system using ERK K52R dead variant as substrate preincubated for 20 mins followed by incubation with 33P-ATP for 2 hrs by hotspot kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant CDK4/cyclin D (unknown origin) using retinoblastoma substrate by scintillation proximity assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Binding affinity to MEK2 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant CDK5/p35 (unknown origin) using AKKPKTPKKAKKL-OH as substrate by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human CDK6/cyclin D3 by KinaseProfiler analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human CDK7/cyclin H by KinaseProfiler analysis
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31938
Assay: Inhibition of MEK1 in mouse colon 26 cells assessed as reduction in ERK1/2 phosphorylation after 1 hr by Western blot analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity Phenotypic Cellular interaction (COT Assay (inhibition of MEK/ERK signalling in TNFa stimulated human A cells)) EUB0000666a MAP2K1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Affinity Phenotypic Cellular interaction (COT Assay (inhibition of MEK/ERK signalling in TNFa stimulated human A cells)) EUB0000666a MAP2K2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity On-target Cellular interaction (Whole cell assay (murine colon 26 (C26) carcinoma cells)) EUB0000666a MAP2K1
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000666a MAP2K1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000666a MAP2K2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity Phenotypic Cellular interaction: (COT Assay (inhibition of MEK/ERK signalling in TNFa stimulated human A431 cells)) EUB0000666a MAP2K1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Affinity Phenotypic Cellular interaction: (COT Assay (inhibition of MEK/ERK signalling in TNFa stimulated human A431 cells)) EUB0000666a MAP2K2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity On-target Cellular interaction: (Whole cell assay (murine colon 26 (C26) carcinoma cells)) EUB0000666a MAP2K1
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay) EUB0000666a MAP2K1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Affinity Biochemical interaction: (Enzymatic inhibition assay) EUB0000666a MAP2K2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PI3Kgamma activation incubated for 16 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 12.15 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 35.15 nM (pChEMBL 7.449999809265137)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.018 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 39.04 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant CDK4/cyclin D (unknown origin) using retinoblastoma substrate by scintillation proximity assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant CDK5/p35 (unknown origin) using AKKPKTPKKAKKL-OH as substrate by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human CDK6/cyclin D3 by KinaseProfiler analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human CDK7/cyclin H by KinaseProfiler analysis
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIKey: ZMGRSVYTEJGXPC-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 613.71, ALogP 3.59, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1
InChIKey: LAEBWIYUPGQNFS-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 631.7, ALogP 3.73, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(C)=O)c3)C(=O)O2)cc1
InChIKey: SLMZIXVIEWNEAM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
InChIKey: BUJKGFQFFGUYEM-YPKYBTACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 637.76, ALogP 3.66, HBA 8, HBD 2, PSA 142.55, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: IKIBOJUXKVIMKQ-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 648.7, ALogP 4.05, HBA 7, HBD 3, PSA 142.27, QED 0.25
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
InChIKey: GNJDFMNCMAQPGN-QXIHQKPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 651.74, ALogP 3.38, HBA 9, HBD 2, PSA 151.78, QED 0.27
Compound (SMILES): CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XTGJCWHCHWNXSE-WQGXBGQBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): C[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-UOAUAQBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](C3CCCCC3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWOMRDADNOYECR-ZHODDXKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 342.53, ALogP 3.91, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): COC(=O)c1cccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)c1
InChIKey: WIDFGVZFEPVCRU-QRJOEMBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.54, ALogP 3.66, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CC(C)[C@H]1CN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2CN1
InChIKey: BTRFDIDXXQFHRA-RGIVZKHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.46, ALogP 2.99, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(Oc4ccccc4)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFXDNKVWESBBSG-OMRWSRCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.6, ALogP 5.67, HBA 4, HBD 1, PSA 35.94, QED 0.55
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(OCc4ccccc4)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: XPFJOAHKMCTTBB-NTGKZJMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.63, ALogP 5.46, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HVXFNUXEOUIQKE-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease D30N/L63P/N88D mutant
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 580.71, ALogP 3.03, HBA 7, HBD 3, PSA 142.27, QED 0.28
Compound (SMILES): C[C@H]1CN2CCN(C(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: CJMYGZTZUKJGEF-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: JVMCXCLDIPSMCE-SNYIIPAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.52, ALogP 3.45, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc4ccccc4c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: IEWRYHIJZPDFRH-FBQMUFCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.57, ALogP 5.03, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc4ccccc34)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MZXHOFLABHQELC-NFCJYOSASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.57, ALogP 5.03, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): C[C@H]1CN2CCN(C(=O)CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FOSWALYCSNKNHA-UWUFEASWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: SQRKIMSOSQTNKG-UCNVEGJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 336.48, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccn3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: DMIACTGOGNRSFY-UCNVEGJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWHIDELHAOMALD-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.51, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): C[C@H]1CN2CCN(CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNIJXUFCXYXKGB-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity assessed as inhibition of U50488-stimulated [35S]GTP-gamma-S binding to human kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.53, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccnc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HOFYLOQXOAWJEX-UCNVEGJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccncc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YZAGFNSTLFFQRX-UCNVEGJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(CCCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNHCHZSTMJKIPZ-QUURXOELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.56, ALogP 4.31, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BOZLCOMWESJFGX-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.53, ALogP 4.27, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccco3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RVSPXGKTWMCWAK-YRISNDGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccoc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: XNSUKSAFEUEKIG-LDQXTDLNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@H]1CN2CCN(S(=O)(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: DURCUCHTGHHYHU-LRXVAGHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.54, ALogP 3.06, HBA 4, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccs3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ZUVSIBRHCXOYOZ-YRISNDGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccsc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: PAJWWHPCBDKVIC-LDQXTDLNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HEVVQTLSQHWKDS-PIIWDFAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 527.66, ALogP 4.19, HBA 5, HBD 2, PSA 101.73, QED 0.39
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Nc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: TYLOSFLISPNLLQ-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.5, ALogP 3.91, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1ccccc1CN1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1
InChIKey: ZCUDFWDJTWPFDX-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(CC3CCCCC3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFVJIPBZIJXBCH-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 356.55, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1cccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)c1
InChIKey: HFHJOAAYBGRLBO-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)cc1
InChIKey: ZWDRGROQJMUOOH-BPUDTRNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: QEJSJQVKMSAHHX-KWMCUTETSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 551.64, ALogP 4.18, HBA 7, HBD 2, PSA 131.42, QED 0.32
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3Cl)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: NZLFDRJFUHYJKI-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(Cl)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: LTVYTGKUKGQIAM-AMHTUMDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CNc1nc(-n2cc(CN(C)C)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRKZMZSQJYBAJR-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.42, ALogP -1.88, HBA 13, HBD 4, PSA 159.5, QED 0.36
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YREAXUCMJLVXEL-DNLODUJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.6, ALogP 5.62, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(Cl)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: AXZDGPKILYJORF-AMHTUMDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3O)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: VOSOSNSMMSOIES-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): CNc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BFNBQDWOBYWSKD-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.41, ALogP -0.88, HBA 13, HBD 4, PSA 169.15, QED 0.31
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-QYAKYFNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-ZHODDXKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(O)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YVFCETLDUNQOEE-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ITXRIFRTTPJIPH-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87