lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-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 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-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 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p35
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.78, ALogP 6.86, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1
InChIKey: JJEDWBQZCRESJL-DEDYPNTBSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of His6 tagged Tcf4 1-53/beta catenin (unknown origin) interaction by VP-ITC titration calorimeter method
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.35, ALogP 4.14, HBA 4, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1
InChIKey: JJEDWBQZCRESJL-DEDYPNTBSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4 ( 1 to 56 residues) (unknown origin) binding to beta-catenin/armadillo (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.35, ALogP 4.14, HBA 4, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VYLBOUQMYNRGBR-GPJHCHHRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 10.31 nM (pChEMBL 7.989999771118164)
Descriptors: MW 622.68, ALogP -1.72, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: OXRXBJGSNZVEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: ONQMFQGGVUVMEJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: IYYLIZWRYYVEPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WGUXZUJQKAYUSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Fc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: FIZTZZUELBWXAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: HAHDKXDDOBLEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Fc1cccc(-c2cc(-c3cnc4nc(C(F)(F)F)ccn34)ccn2)c1
InChIKey: UUEUFEHEKXFNOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: ZLTZGADBISMZKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 370.33, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: PUNLHXOQDSEUQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 383.31, ALogP 4.49, HBA 5, HBD 0, PSA 66.87, QED 0.48
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccccn3)cnc2n1
InChIKey: UBZQMNGVBPUKCE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cccc(Br)n3)cnc2n1
InChIKey: KMGQMDWTLIZLHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 343.11, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: QIWRIQRYIRGJCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 332.21, ALogP 3.83, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: XGMPKZHPHLEVGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: AZLLXOVNVMQRNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ccn3)cnc2n1
InChIKey: NPMPSLSQLVNXQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 298.65, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WXCRCHQGSPOSLF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ncn3)cnc2n1
InChIKey: XKPNKSWJZIWBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccnc(Cl)n3)cnc2n1
InChIKey: KVTRKSLNWMZSSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IIJWLNNXJHIKND-CVJKZBOTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 237.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UVOUWFPJSKSTMI-YNJMIAMQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 1017.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-YXMHAFABSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-TZHNIEJDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ZILGGGDRKNJYPR-XQUALCHDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 636.71, ALogP -1.59, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QAYABLFYSHKUBR-QKFZZCAYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QAYABLFYSHKUBR-ULBBTDGDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 7237.9 nM (pChEMBL 5.139999866485596)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-ZAUAPEEVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 704.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-KTJGCZTMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-ORVYPBFBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-KAFAUTGVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(O)c3)cc1n2C1CC1
InChIKey: RFAPGAPICNQXOM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.39, ALogP 3.75, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(O)cc3)cc1n2C1CC1
InChIKey: DBHRNNUAKNLSTN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.39, ALogP 3.75, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): NCc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: FXVJVTDGWQCYOQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.5, HBA 5, HBD 2, PSA 80.88, QED 0.57
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): O=C1NC(=O)c2ccccc2C1=O
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 175.14, ALogP 0.14, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): NCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIKey: JRMYGOQEFDLQJN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.5, HBA 5, HBD 2, PSA 80.88, QED 0.57
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1
InChIKey: SOLFHEZOCDBPSQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 371.42, ALogP 4.91, HBA 4, HBD 1, PSA 61.32, QED 0.56
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(C4CCCCN4)c3)cc1n2C1CC1
InChIKey: PKSRQRFDRMZEJO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(C4CCCCN4)cc3)cc1n2C1CC1
InChIKey: VOYUBWQGNLEVQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: NKEZCSVNPKYVIB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.31
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1
InChIKey: BEZDZMQEVWAVTH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.41, ALogP 1.79, HBA 6, HBD 2, PSA 70.13, QED 0.73
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(CO)c3)cc1n2C1CC1
InChIKey: XAJJUFKXNKKIQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.42, ALogP 3.54, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CO)cc3)cc1n2C1CC1
InChIKey: YCVBALOHZCSOAU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.42, ALogP 3.54, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NRSRGKSRBDKZAU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.06, ALogP 5.24, HBA 7, HBD 2, PSA 86.28, QED 0.34
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1
InChIKey: UPMDLTAPSSWEPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.4, ALogP 4.3, HBA 5, HBD 1, PSA 74.21, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F
InChIKey: FIXFKUDATBTRAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.41, ALogP 5.05, HBA 4, HBD 1, PSA 61.32, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(I)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: TWGQYAXRDILACQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 619.51, ALogP 5.19, HBA 7, HBD 2, PSA 86.28, QED 0.28
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(F)c3)cc1n2C1CC1
InChIKey: RYGQUNHPYQJBTQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.38, ALogP 4.18, HBA 4, HBD 1, PSA 54.86, QED 0.58
Compound (SMILES): Nc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccc1F
InChIKey: HFRGSVIKEOBJHY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.4, ALogP 3.77, HBA 5, HBD 2, PSA 80.88, QED 0.52
Compound (SMILES): Nc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: KKUHZTLGKWLPKE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.41, ALogP 3.63, HBA 5, HBD 2, PSA 80.88, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): Nc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIKey: JYDZVUWVVASPRQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.41, ALogP 3.63, HBA 5, HBD 2, PSA 80.88, QED 0.53
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VYLBOUQMYNRGBR-GPJHCHHRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 15.65 nM (pChEMBL 7.800000190734863)
Descriptors: MW 622.68, ALogP -1.72, HBA 7, HBD 9, PSA 244.7, QED 0.08
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: OXRXBJGSNZVEPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: ONQMFQGGVUVMEJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1nccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: IYYLIZWRYYVEPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.31, ALogP 3.74, HBA 6, HBD 0, PSA 79.76, QED 0.54
Compound (SMILES): N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WGUXZUJQKAYUSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Fc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: FIZTZZUELBWXAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: HAHDKXDDOBLEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Fc1cccc(-c2cc(-c3cnc4nc(C(F)(F)F)ccn34)ccn2)c1
InChIKey: UUEUFEHEKXFNOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: ZLTZGADBISMZKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 370.33, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: PUNLHXOQDSEUQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.31, ALogP 4.49, HBA 5, HBD 0, PSA 66.87, QED 0.48
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccccn3)cnc2n1
InChIKey: UBZQMNGVBPUKCE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cccc(Br)n3)cnc2n1
InChIKey: KMGQMDWTLIZLHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 343.11, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: QIWRIQRYIRGJCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 332.21, ALogP 3.83, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: XGMPKZHPHLEVGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: AZLLXOVNVMQRNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ccn3)cnc2n1
InChIKey: NPMPSLSQLVNXQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 298.65, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WXCRCHQGSPOSLF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ncn3)cnc2n1
InChIKey: XKPNKSWJZIWBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccnc(Cl)n3)cnc2n1
InChIKey: KVTRKSLNWMZSSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IIJWLNNXJHIKND-CVJKZBOTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 10.03 nM (pChEMBL 8)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UVOUWFPJSKSTMI-YNJMIAMQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-YXMHAFABSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-TZHNIEJDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ZILGGGDRKNJYPR-XQUALCHDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 19.81 nM (pChEMBL 7.699999809265137)
Descriptors: MW 636.71, ALogP -1.59, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QAYABLFYSHKUBR-ULBBTDGDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-ZAUAPEEVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): CC(C)[C@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-KTJGCZTMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@@]1(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: VYIBTYZRYKIMKX-ORVYPBFBSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-KAFAUTGVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 290.23, ALogP -0.06, HBA 5, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P04632
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1
InChIKey: SOLFHEZOCDBPSQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.42, ALogP 4.91, HBA 4, HBD 1, PSA 61.32, QED 0.56
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-HCKBHOMASA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1
InChIKey: UPMDLTAPSSWEPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 372.4, ALogP 4.3, HBA 5, HBD 1, PSA 74.21, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F
InChIKey: FIXFKUDATBTRAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 389.41, ALogP 5.05, HBA 4, HBD 1, PSA 61.32, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61