lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCN(C)C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OWIZCCMGUSBGDN-VKBBPXLRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.54, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-KQSYYYARSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1CN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: JSKYPCRQXVICCP-OAWFPAICSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.53, ALogP -0.35, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-JFYIWPMCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): O=C(O)CCNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O
InChIKey: UBPVQXLZQALJTK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.45, ALogP 0.32, HBA 6, HBD 3, PSA 116.56, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-FNTDWBRVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-RNZHJGQFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12
InChIKey: PXCDDWIKPOASGU-KDOFPFPSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ki-Ras by farnesyltransferase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.59, ALogP 2.53, HBA 7, HBD 4, PSA 93.45, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-CONYNKPWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-TVQZMTPRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-AMVWSGSLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-AJOKBIAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12)C(=O)O
InChIKey: YUXOGMIOPNYIQR-DYVFJYSZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ki-Ras by farnesyltransferase
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 407.56, ALogP 2.44, HBA 6, HBD 5, PSA 104.45, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@@H](N)CS)ccc12)C(=O)O
InChIKey: BHQZHBWMNRIQRW-HOTGVXAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into human Ki-Ras by farnesyltransferase
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.54, ALogP 1.97, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: INGQZQMSAPYDLM-XEKKVZFQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.49, ALogP -0.69, HBA 6, HBD 8, PSA 223.8, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCN(C)C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OWIZCCMGUSBGDN-VKBBPXLRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.54, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-KQSYYYARSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1CN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: JSKYPCRQXVICCP-OAWFPAICSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.53, ALogP -0.35, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-JFYIWPMCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): O=C(O)CCNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O
InChIKey: UBPVQXLZQALJTK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.45, ALogP 0.32, HBA 6, HBD 3, PSA 116.56, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-FNTDWBRVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-RNZHJGQFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to activated human platelets
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced autophosphorylation of PDGF-R in NIH3T3 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to fibrinogen (FG)
Measurement: IC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to vitronectin (VN)
Measurement: IC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human umbilical vein endothelial cells (HUVEC) attachment to fibronectin
Measurement: IC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): CCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: TXIHQMLNWLFVHM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-induced autophosphorylation of PDGF-R in NIH3T3 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIKey: YLFFZEQHDMFOEC-NRFANRHFSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.65, ALogP 0.59, HBA 8, HBD 4, PSA 162.73, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
InChIKey: MACKJBHSMLAAGO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of Platelet-derived growth factor receptor autophosphorylation in NIH3T3 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
InChIKey: NOKSXBRHWWPFDZ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of human GABA-A alpha1beta2gamma2S receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride channel current by two-electrode voltage clamp method relative to control
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABA-A alpha1beta2gamma2S receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride channel current by two-electrode voltage clamp method relative to control
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: IYNDTACKOAXKBJ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): NC[C@H](CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-VIFPVBQESA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(C)c1cc(I)cc(C(C)C)c1O
InChIKey: JMJHJCFWTNRPEI-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 304.17, ALogP 4.24, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to human platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)c1cc(C(=O)NCCC2CCNCC2)ccn1
InChIKey: RKNYSGSBVNSNHW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.4, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.54
Compound (SMILES): O=C(O)CCNC(=O)c1ccnc(C(=O)NCCC2CCNCC2)c1
InChIKey: ZUZVMTXDCIVSCA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.4, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.54
Compound (SMILES): O=C(O)CCN1Cc2ccc(C(=O)NCCC3CCNCC3)cc2C1=O
InChIKey: NPERFTUIDKDGAV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): O=C(O)CCNC(=O)c1cccc(C(=O)NCCC2CCNCC2)c1
InChIKey: FKNPRJUEKFKYCD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.42, ALogP 1.01, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): O=C(O)CCNC(=O)c1cncc(C(=O)NCCC2CCNCC2)c1
InChIKey: SCVHEMZAIMRIEW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.4, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.54
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1O
InChIKey: ZRTAKZQCHCQFAB-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 212.72, ALogP 4.29, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)cc(C(C)C)c1O
InChIKey: RCAFIHRSMRKZLG-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 282.38, ALogP 4.87, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CC(C)c1cc(Br)cc(C(C)C)c1O
InChIKey: QNJVELOLCDKQBN-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 257.17, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): O=C1NCC2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: POIBTYFNSDHHIN-VKLKMBQZSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.5, ALogP 4.27, HBA 1, HBD 0, PSA 7.12, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: CTKQHXPMKKCCTJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 290.51, ALogP 6.07, HBA 0, HBD 0, PSA 3.88, QED 0.29
Compound (SMILES): NC[C@H](CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-VIFPVBQESA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(C)c1cc(I)cc(C(C)C)c1O
InChIKey: JMJHJCFWTNRPEI-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.17, ALogP 4.24, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1O
InChIKey: ZRTAKZQCHCQFAB-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.72, ALogP 4.29, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)cc(C(C)C)c1O
InChIKey: RCAFIHRSMRKZLG-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.38, ALogP 4.87, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CC(C)c1cc(Br)cc(C(C)C)c1O
InChIKey: QNJVELOLCDKQBN-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.17, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: CTKQHXPMKKCCTJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.51, ALogP 6.07, HBA 0, HBD 0, PSA 3.88, QED 0.29
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3CC2)cc1
InChIKey: XMCZQFIGXDUMNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.43, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): O=C1NCC2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-QMMMGPOBSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): O=C/C=C/c1ccccc1
InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 132.16, ALogP 1.9, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-OAHLLOKOSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-Hydroxytryptamine 3 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6