lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CC(CC(=O)O)NC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: IJUDYZIWAKSOSM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 373.45, ALogP 1.63, HBA 4, HBD 3, PSA 98.74, QED 0.67
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN(CCc2ccnc(N)c2)C1=O
InChIKey: CRIVUOYMMLIKDM-HUUCEWRRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.43, ALogP 0.43, HBA 5, HBD 3, PSA 125.62, QED 0.57
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCc2ccnc(N)c2)C1=O
InChIKey: KRMFBDFPPIORKF-LSDHHAIUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.43, ALogP 0.43, HBA 5, HBD 3, PSA 125.62, QED 0.57
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccnc(N)c1)C2
InChIKey: WZRAHNQCCNXRTD-MRXNPFEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.42, ALogP 1.07, HBA 5, HBD 3, PSA 125.62, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)C[C@H]1CCCN(CCC2CCNCC2)C1=O)c1cccnc1
InChIKey: JPXXAQAAXBCQPT-MJGOQNOKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): C[C@@H](/C=C/CN1CCC[C@@H](CCC2CCNCC2)C1=O)CC(=O)O
InChIKey: HOXBDAPDLBOLFT-FCSRKSAXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 336.48, ALogP 2.67, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN(CCC2CCNCC2)C1=O
InChIKey: PQBZVJZWTNXWCX-HZPDHXFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.46, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN(C(=O)c1cccc(C2CCNCC2)c1)C1CC1)c1cccnc1
InChIKey: HUKZLLZKJKIAFJ-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.54, ALogP 2.49, HBA 5, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: WEGLNNBXKMBXSR-VQTJNVASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [3H]SKF-107260 from alpha IIb beta3 integrin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.55, ALogP 0.34, HBA 6, HBD 8, PSA 227.56, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: ZRVZOBGMZWVJOS-VMXHOPILSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 715.77, ALogP -6.27, HBA 12, HBD 12, PSA 377.08, QED 0.03
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1
InChIKey: ZXCIVKBMKMAQIS-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.6, ALogP 2.1, HBA 6, HBD 5, PSA 149.62, QED 0.26
Compound (SMILES): O=C(CN1CCC[C@@H](CCC2CCNCC2)C1=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: XOBFRYRGVGQXQH-ICSRJNTNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.61, ALogP 0.55, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NNC(=O)NC(CC(=O)O)c2ccccc2)c1
InChIKey: DRAZWXSJTKLZTP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 384.4, ALogP 1.15, HBA 4, HBD 7, PSA 169.43, QED 0.22
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: ZRVZOBGMZWVJOS-VMXHOPILSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 715.77, ALogP -6.27, HBA 12, HBD 12, PSA 377.08, QED 0.03
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VKLJXWNPKZRZMV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1F
InChIKey: YSTHKEBHINUCOT-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MFMSCLPVMDMQET-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: DXUWXKHOGAOEHV-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.56, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: OTTOBVPVVCGHMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.67, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)C
InChIKey: WKSVEKKODIKFRU-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.61, ALogP 3.3, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): CCCCN(CC)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: LPNSPIOOVDEVLP-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.71, ALogP 4.86, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(Cl)c1
InChIKey: XLOOWDYSOUYPIQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.13, ALogP 5.13, HBA 3, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(F)cc1
InChIKey: KGZQTRVMNLJDEO-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ZAFUZFWJZFIGFF-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.53, ALogP 2.26, HBA 4, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(O)c1ccccc1
InChIKey: ZDSFKPGRKCLPQI-IALVYGIMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.14, HBA 4, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-JCGRVDTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(OC)c1ccccc1
InChIKey: QXVZZAYKOVFWPX-BRWNIOCJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 515.74, ALogP 4.79, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)C(O)(O)c1ccccc1
InChIKey: CXBXKGCIJYPSIU-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.68, ALogP 3.07, HBA 5, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1
InChIKey: JOEYLCDQZXXENX-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.67, ALogP 3.81, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CC(C)CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MSJJWBNDYLGBJA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.67, ALogP 5.22, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CC(C)C
InChIKey: BIGPVGFXCYBNEC-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.69, ALogP 4.33, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CON(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: GLVBKGIWEPFSAW-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.6, ALogP 3.24, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)Cc1ccccc1
InChIKey: JKLUBQRRYDQSHG-NSOVKSMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.7, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1F
InChIKey: YSTHKEBHINUCOT-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: MFMSCLPVMDMQET-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: DXUWXKHOGAOEHV-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.56, ALogP 3.39, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: OTTOBVPVVCGHMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.67, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54