lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-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 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: KELGFUJORMNBDM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 2.99, HBA 5, HBD 2, PSA 90.56, QED 0.68
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1988.28
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to his-tagged N-terminal KRas (1 to 166 residues)/his-tagged catalytic domain SOS (564 to 1049 residues) (unknown origin) interaction extracted from Escherichia coli (BL21) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1988.28
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: LRJUYAVTHIEHAI-LHBNDURVSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.64, ALogP 0.82, HBA 8, HBD 7, PSA 158.68, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C/C=C\CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RVFTWZXOLYRPQN-NEMAPAQASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of his-tagged N-terminal GDP-bound KRas (1 to 166 residues)/his-tagged catalytic domain SOS (564 to 1049 residues) (unknown origin) interaction extracted from Escherichia coli (BL21) by fluorescence based spectroflurometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1988.28
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: KELGFUJORMNBDM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 2.99, HBA 5, HBD 2, PSA 90.56, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: KELGFUJORMNBDM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 2.99, HBA 5, HBD 2, PSA 90.56, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): CC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: XNXGFQKHBSEETN-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 454.57, ALogP 1.8, HBA 6, HBD 3, PSA 103.67, QED 0.59
Compound (SMILES): CC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: NQPGXETXUWTMSR-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.6, ALogP 2.15, HBA 6, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNC(N)=O)cc2ccccc21
InChIKey: BUZNVPUKPLGXLL-SKDQJUDHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.56, ALogP 1.34, HBA 6, HBD 4, PSA 129.69, QED 0.5
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)C(N)=O)cc2ccccc21
InChIKey: AVZUGRHTQHJRHT-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.59, ALogP 1.68, HBA 6, HBD 3, PSA 120.9, QED 0.57
Compound (SMILES): CNC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: KGYFYWOINIACPZ-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.59, ALogP 1.6, HBA 6, HBD 4, PSA 115.7, QED 0.49
Compound (SMILES): CNC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: BEBXQYPZPVPBBW-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 1.94, HBA 6, HBD 3, PSA 106.91, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNC(=O)N(C)C)cc2ccccc21
InChIKey: HXHSEMKNPJFRKH-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 1.94, HBA 6, HBD 3, PSA 106.91, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)C(=O)N(C)C)cc2ccccc21
InChIKey: NTAPIBLFXPPPJL-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.64, ALogP 2.28, HBA 6, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): COC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: FYFQAPBLBAOPHI-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.57, ALogP 2.02, HBA 7, HBD 3, PSA 112.9, QED 0.57
Compound (SMILES): COC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: OUSYXDUCRXSRPV-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.6, ALogP 2.37, HBA 7, HBD 2, PSA 104.11, QED 0.63
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21
InChIKey: HQAAHXXATSZWOJ-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.63, ALogP 1.22, HBA 7, HBD 3, PSA 120.74, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-PLACYPQZSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIKey: KTZBSMNIDRHAES-OYOASDFGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by FRET analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 490.58, ALogP 3.39, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: MNCOOLKRGJFUMT-LRPZBYNHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of recombinant human KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by Dixon plot analysis
Measurement: Ki = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 528.56, ALogP 3.05, HBA 7, HBD 2, PSA 104.35, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
InChIKey: PEHWQWQZGZWAES-ZJABJVNDSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of recombinant human KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by Dixon plot analysis
Measurement: Ki = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 485.54, ALogP 2.72, HBA 6, HBD 2, PSA 98.78, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: CYVGMEDOAWDGPP-OYOASDFGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by FRET analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 474.51, ALogP 2.92, HBA 6, HBD 2, PSA 99.03, QED 0.49
Compound (SMILES): CC(=O)N/C(=C\c1cccs1)C(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: HICQRSUXWXXZFA-FLWJIMEMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of recombinant human KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by Dixon plot analysis
Measurement: Ki = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 428.51, ALogP 2.09, HBA 6, HBD 2, PSA 85.89, QED 0.66
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)Oc2ccccc2O4)c1
InChIKey: VUFCYGUKLPCBBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.24, ALogP 6.03, HBA 5, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCO4)c1
InChIKey: ITIUGXULOLVCPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.25, ALogP 3.92, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOc3cc4ncnc(Nc5cccc(Br)c5)c4cc3OCC2)cc1
InChIKey: PUPCMYJENNVFMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.45, ALogP 4.91, HBA 7, HBD 1, PSA 93.65, QED 0.38
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: XOVKSCAELXYJEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.3, ALogP 3.94, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCOCOCCO4)c1
InChIKey: VSUSOVZFENSCKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.3, ALogP 3.87, HBA 8, HBD 1, PSA 83.96, QED 0.61
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCSCCO4)c1
InChIKey: RLLLZDOUARGSHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.32, ALogP 4.64, HBA 6, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): Clc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: JOFVJRWULICIKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.85, ALogP 3.83, HBA 7, HBD 1, PSA 74.73, QED 0.7
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCSCCCO4)c1
InChIKey: UAUYDWVTYSZYGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.37, ALogP 5.42, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Fc1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1Cl
InChIKey: DHDUWXQFEYJFTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.84, ALogP 3.97, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using GST-Crk as substrate assessed as phosphorylated Crk level after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: IUWUWDZSSTZGAS-JQIJEIRASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 4.61, HBA 6, HBD 0, PSA 78.63, QED 0.48
Compound (SMILES): CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: DZFSCWMNTBYUGX-OBGWFSINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 5.39, HBA 6, HBD 0, PSA 78.63, QED 0.29
Compound (SMILES): CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2csc(-c3ccccc3)n2)cc1
InChIKey: OKUXXATYQVKWDN-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 5.55, HBA 6, HBD 0, PSA 65.49, QED 0.29
Compound (SMILES): COS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C
InChIKey: LZLJTMWLGXWJKP-FBMGVBCBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 505.59, ALogP 5.8, HBA 7, HBD 0, PSA 87.86, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C
InChIKey: XOCUAMWMGQFJHC-HTXNQAPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.62, ALogP 6.19, HBA 7, HBD 0, PSA 87.86, QED 0.21
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: PVJPHTHOJCLEHM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 512.55, ALogP 2.35, HBA 6, HBD 1, PSA 91.31, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
InChIKey: DQWSFMHZKZGDJV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 488.61, ALogP 1.65, HBA 7, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: ZXODOJVNTVMCAY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 513.45, ALogP 2.64, HBA 6, HBD 1, PSA 91.31, QED 0.49
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: YMCDNLOHEZEVKI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 513.45, ALogP 2.64, HBA 6, HBD 1, PSA 91.31, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(Cl)c1
InChIKey: OACALLNGRPICFL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 509.03, ALogP 1.99, HBA 7, HBD 1, PSA 100.54, QED 0.47
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1ccccc1C#N
InChIKey: KKZMKHPCPHNTJO-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.57, ALogP 1.2, HBA 7, HBD 1, PSA 115.1, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N(C)CCOCC(=O)N(C)Cc1ccc(C2=NCCN2)cc1
InChIKey: BJXJGKMGPWSYEX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 493.03, ALogP 2.29, HBA 6, HBD 1, PSA 91.31, QED 0.51
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(F)cccc1F
InChIKey: XKGXBHHGZZKDSZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 480.54, ALogP 1.61, HBA 6, HBD 1, PSA 91.31, QED 0.52
Compound (SMILES): CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: IHNMIXOGESYUNF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.55, ALogP 2.23, HBA 7, HBD 1, PSA 100.54, QED 0.45
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN([C@@H]3CN4CCC3CC4)CC2)c(C)c1
InChIKey: IYKMGIPOAICWMX-HSZRJFAPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 508.69, ALogP 1.19, HBA 7, HBD 0, PSA 82.63, QED 0.46
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN([C@H]3CN4CCC3CC4)CC2)c(C)c1
InChIKey: IYKMGIPOAICWMX-QHCPKHFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.69, ALogP 1.19, HBA 7, HBD 0, PSA 82.63, QED 0.46
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)c(C)c1
InChIKey: RJCKXVIRXLYMSH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 522.71, ALogP 1.72, HBA 7, HBD 0, PSA 82.63, QED 0.46
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIKey: TYDKAHFZLFMNQX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.67, ALogP 1.19, HBA 7, HBD 0, PSA 82.63, QED 0.48
Compound (SMILES): CCN1CCC(N2CCN(C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)CC2)CC1
InChIKey: JSFAFOKZBIWGQJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.7, ALogP 1.58, HBA 7, HBD 0, PSA 82.63, QED 0.44
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(C3CCN(C4CC4)CC3)CC2)c(C)c1
InChIKey: HNUXWOGYADARRZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.71, ALogP 1.72, HBA 7, HBD 0, PSA 82.63, QED 0.43
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CC3CCN(C)CC3)CC2)c(C)c1
InChIKey: CUNMQRLIYWNEQE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 510.7, ALogP 1.44, HBA 7, HBD 0, PSA 82.63, QED 0.44
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCN(C)C)CC2)c(C)c1
InChIKey: HOXXRKQMVOCXQH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.64, ALogP 0.65, HBA 7, HBD 0, PSA 82.63, QED 0.44
Compound (SMILES): CCN(CC)CCN1CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1
InChIKey: JHVWXNYMTQGBKP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 498.69, ALogP 1.44, HBA 7, HBD 0, PSA 82.63, QED 0.38
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1
InChIKey: TWBMIEJOXARXQC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 484.66, ALogP 1.05, HBA 7, HBD 0, PSA 82.63, QED 0.41
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(C)(C)CN(C)C)CC2)c(C)c1
InChIKey: KSTVWFLNARVRQT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 497.7, ALogP 2.78, HBA 6, HBD 0, PSA 79.39, QED 0.44
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(CCN(C)C)CC2)c(C)c1
InChIKey: RWPLMEAOWNLRAJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 469.65, ALogP 2.14, HBA 6, HBD 0, PSA 79.39, QED 0.46
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(O)CN(C)C)CC2)c(C)c1
InChIKey: NXSSFURWGIWRME-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.65, ALogP 1.11, HBA 7, HBD 1, PSA 99.62, QED 0.47
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(N3CCN(C)CC3)CC2)c(C)c1
InChIKey: SPJUATQTHVQRDT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 496.67, ALogP 1.19, HBA 7, HBD 0, PSA 82.63, QED 0.48
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)c(C)c1
InChIKey: WSYQNYXLJPPHSY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 524.73, ALogP 1.97, HBA 7, HBD 0, PSA 82.63, QED 0.43
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CCN(C)CC3)CC2)c(C)c1
InChIKey: UIAJWJKEMBCSHS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.69, ALogP 2.53, HBA 6, HBD 0, PSA 79.39, QED 0.49
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CCN(C(C)C)CC3)CC2)c(C)c1
InChIKey: JZLHLOGTQFLDMU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.74, ALogP 3.31, HBA 6, HBD 0, PSA 79.39, QED 0.44
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(CN3CCN(C)CC3)CC2)c(C)c1
InChIKey: RUCYUVVKKKRLGN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 510.7, ALogP 1.44, HBA 7, HBD 0, PSA 82.63, QED 0.44
Compound (SMILES): Cc1c(Cl)ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIKey: PLHOBTDKXXTKQI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-Arg10-KD from human recombinant B1 receptor expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 540.47, ALogP 2.05, HBA 6, HBD 2, PSA 111.18, QED 0.51
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HSJHANWKJLOWGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 370.92, ALogP 5.6, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VENCMHFMVFASKV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.94, ALogP 5.39, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: LOEWGPWXHKYVIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.89, ALogP 4.32, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: UQHUNGZFFQATJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 377.94, ALogP 5.06, HBA 4, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)cc1
InChIKey: BGJJEMSVLGIVLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1cccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)c1
InChIKey: VAEUZWBERFNXLX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
InChIKey: YJOREKPBKODAPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c(NC(=O)CCCCN3CCCCC3)c2C)cc1
InChIKey: GQCWFDPOTSZPCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 3.99, HBA 4, HBD 2, PSA 70.25, QED 0.69