lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIKey: WUBHEKLVWNZHSF-WTDSWWLTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.51, ALogP 5.55, HBA 7, HBD 0, PSA 117.77, QED 0.19
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1
InChIKey: MNUNZZHRDOMTJY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.57, ALogP 6.8, HBA 5, HBD 0, PSA 74.63, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1
InChIKey: CXKCBVJOXUNDSU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.47, ALogP 5.14, HBA 5, HBD 0, PSA 74.63, QED 0.45
Compound (SMILES): CCC/C=C/C=C/c1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C
InChIKey: ZEIRRWOZIKZYIO-BSWSSELBSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.53, ALogP 5.84, HBA 5, HBD 0, PSA 74.63, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1/C=C/c1ccccn1)c1ccc(C#N)cc1
InChIKey: MASXKDVYFMKYRW-VAWYXSNFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.5, ALogP 5.04, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIKey: ITOOXSJDSBTQNY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.49, ALogP 4.78, HBA 7, HBD 0, PSA 117.77, QED 0.23
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIKey: XEYVAVWLDJJMQX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.48, ALogP 5.01, HBA 6, HBD 0, PSA 98.42, QED 0.43
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CC1(O)CCCCC1)c1ccc(C#N)cc1
InChIKey: GOQKNURHCDAYKJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.54, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.58
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CCCCCO)c1ccc(C#N)cc1
InChIKey: FARRVZOQABGAGC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.5, ALogP 3.98, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1CCC(C)(C)C)c1ccc(C#N)cc1
InChIKey: HPTPUWFOBXCUAN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.54, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.52
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1
InChIKey: CBDOEMKELXJEST-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 6.54, HBA 5, HBD 0, PSA 74.63, QED 0.25
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1cccc(O)c1)c1ccc(C#N)cc1
InChIKey: RFDWGJYINANKTJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.49, ALogP 4.58, HBA 6, HBD 1, PSA 94.86, QED 0.45
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: IBXMYCNAAVLIET-SUPILHGUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 678.77, ALogP 2.89, HBA 10, HBD 4, PSA 188.62, QED 0.22
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(CN[C@H](CNc4ncc[nH]4)C3)C2)C(=O)O)c(C)c1
InChIKey: FFZRIJWHHIJYHI-CEXJFXJFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.61, ALogP 0.17, HBA 9, HBD 6, PSA 186.9, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: BIEDRWCJOCDGPG-OBFLODNTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 667.75, ALogP 2.22, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: KTSCJCLXFWHLBQ-QKNIWELYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 683.79, ALogP 2.97, HBA 10, HBD 5, PSA 204.41, QED 0.17
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: UWPKDZSNCCHXJT-KMEZTADASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 591.65, ALogP 0.65, HBA 10, HBD 5, PSA 204.41, QED 0.26
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: TZNXKIAIKROUOK-AHPZTNMXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 633.73, ALogP 1.82, HBA 10, HBD 5, PSA 204.41, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2cccnc2)C3)C(=O)O)c(C)c1
InChIKey: KCNHHQRQBVCSLO-RSDZZNSJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 668.73, ALogP 1.62, HBA 11, HBD 5, PSA 217.3, QED 0.19
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: OMXIQNJVPRHGNN-IFCAXNDLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 641.71, ALogP 1.8, HBA 10, HBD 5, PSA 204.41, QED 0.22
Compound (SMILES): CN([C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: KLRZAJNROFRNBT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 623.51, ALogP 4.24, HBA 6, HBD 3, PSA 150.31, QED 0.24
Compound (SMILES): CN([C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: JMRHAIGRROKJRA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.48, ALogP 3.85, HBA 6, HBD 3, PSA 150.31, QED 0.26
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: VPJJESVGYJPWNF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 595.46, ALogP 3.46, HBA 6, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): CN([C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PQNWKBRBHJLNTG-VMPREFPWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 673.57, ALogP 5.39, HBA 6, HBD 3, PSA 150.31, QED 0.16
Compound (SMILES): O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NJMORLAFOWWPSA-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.53, ALogP 2.16, HBA 5, HBD 4, PSA 149.87, QED 0.33
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccn1
InChIKey: WEVSHWPVGKQWOF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 596.45, ALogP 2.85, HBA 7, HBD 3, PSA 163.2, QED 0.27
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1cccs1
InChIKey: YKDBMBISKSKBIS-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 601.49, ALogP 3.52, HBA 7, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: KFKKFCVUQZXZEI-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 613.45, ALogP 3.6, HBA 6, HBD 3, PSA 150.31, QED 0.26
Compound (SMILES): O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: SJHWRZBMMCDJDX-NSOVKSMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 659.54, ALogP 5.05, HBA 6, HBD 4, PSA 159.1, QED 0.15
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(CN[C@H](CNc4ncc[nH]4)C3)C2)C(=O)O)c(C)c1
InChIKey: FFZRIJWHHIJYHI-CEXJFXJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 533.61, ALogP 0.17, HBA 9, HBD 6, PSA 186.9, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: BIEDRWCJOCDGPG-OBFLODNTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 667.75, ALogP 2.22, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: KTSCJCLXFWHLBQ-QKNIWELYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet-rich plasma by alphaIIb-beta3 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 683.79, ALogP 2.97, HBA 10, HBD 5, PSA 204.41, QED 0.17
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: UWPKDZSNCCHXJT-KMEZTADASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 591.65, ALogP 0.65, HBA 10, HBD 5, PSA 204.41, QED 0.26
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1ncc[nH]1
InChIKey: TZNXKIAIKROUOK-AHPZTNMXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 633.73, ALogP 1.82, HBA 10, HBD 5, PSA 204.41, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2cccnc2)C3)C(=O)O)c(C)c1
InChIKey: KCNHHQRQBVCSLO-RSDZZNSJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 668.73, ALogP 1.62, HBA 11, HBD 5, PSA 217.3, QED 0.19
Compound (SMILES): COC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: OMXIQNJVPRHGNN-IFCAXNDLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alpha IIb beta3 integrin receptor in human platelet rich plasma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.71, ALogP 1.8, HBA 10, HBD 5, PSA 204.41, QED 0.22
Compound (SMILES): CN([C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: KLRZAJNROFRNBT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 623.51, ALogP 4.24, HBA 6, HBD 3, PSA 150.31, QED 0.24
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: VPJJESVGYJPWNF-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.46, ALogP 3.46, HBA 6, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccn1
InChIKey: WEVSHWPVGKQWOF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.45, ALogP 2.85, HBA 7, HBD 3, PSA 163.2, QED 0.27
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1cccs1
InChIKey: YKDBMBISKSKBIS-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.49, ALogP 3.52, HBA 7, HBD 3, PSA 150.31, QED 0.27
Compound (SMILES): O=C(O)CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: KFKKFCVUQZXZEI-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.45, ALogP 3.6, HBA 6, HBD 3, PSA 150.31, QED 0.26
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Clc1ccc(N2CC3CCC(C2)N3)nn1
InChIKey: USXYDBGSWSSTGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 224.69, ALogP 1.07, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CO3)cc1
InChIKey: FFYHCEWZIRARDA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 353.38, ALogP 2.25, HBA 4, HBD 4, PSA 125.5, QED 0.48
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-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; value range is 1000.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): c1cc2c(cn1)C1N3CCCC1(CC3)C2
InChIKey: BQOVQMWONDUCCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 200.28, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(OC)ccc2OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: PICYMFYLWXIKHG-SJGKJGSCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 683.76, ALogP 1.7, HBA 11, HBD 4, PSA 207.25, QED 0.2
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: OOUKPFDXESLHRU-QEOLXKIUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 630.75, ALogP 2.67, HBA 8, HBD 3, PSA 159.69, QED 0.24
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: UWADKHNEIODRRP-BILQSEOESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5
Compound (SMILES): c1cncc(C2C3CCN2CC3)c1
InChIKey: PHXZTDLBLWHZEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C)(C)C=O)C(C)C
InChIKey: PQAHICKFKCPSGO-DNZIZEQUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.3
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: KUZWHLFHAWVQGA-UWPYJHSNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 644.77, ALogP 2.81, HBA 8, HBD 3, PSA 159.69, QED 0.23
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C
InChIKey: URHRYXMPBLWUFT-RYDNSKGNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 680.8, ALogP 2.99, HBA 8, HBD 4, PSA 188.28, QED 0.11
Compound (SMILES): COC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: VWLCUGRQLYHDIZ-PBWOLCSJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 610.71, ALogP 0.89, HBA 9, HBD 3, PSA 168.92, QED 0.25
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: YJCPUDSWNMPWDB-JOMDOPAKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 608.74, ALogP 2.04, HBA 8, HBD 3, PSA 159.69, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C=O)CC(F)(F)F)C(C)C
InChIKey: MPOYXHXLFKBIAI-BTNFFQCKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 648.68, ALogP 2.19, HBA 8, HBD 3, PSA 159.69, QED 0.26
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: XVTHVTNFGGJYAA-BHPKKYGCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 644.77, ALogP 2.81, HBA 8, HBD 3, PSA 159.69, QED 0.23
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: NVAZMCXPFVMSAB-DAHCKQEJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 580.69, ALogP 1.51, HBA 8, HBD 3, PSA 159.69, QED 0.3
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: BZNWTXRYYZHACY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 351.41, ALogP 2.8, HBA 3, HBD 4, PSA 116.27, QED 0.49
Compound (SMILES): CCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: CQHDUHCWSJOZFD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 393.49, ALogP 3.63, HBA 3, HBD 3, PSA 104.78, QED 0.49
Compound (SMILES): C#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: QAFIKBJSAZTLCJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 389.46, ALogP 2.86, HBA 3, HBD 3, PSA 104.78, QED 0.4
Compound (SMILES): C=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: ARJWFIGFOOVYAR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 391.47, ALogP 3.41, HBA 3, HBD 3, PSA 104.78, QED 0.38
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2cccc3cccnc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: DLXFAPVMXCYOAD-IRRJPASUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 631.73, ALogP 2.06, HBA 9, HBD 3, PSA 172.58, QED 0.24
Compound (SMILES): C#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CO3)cc1
InChIKey: RFJPNVAPTYAFSN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 391.43, ALogP 2.3, HBA 4, HBD 3, PSA 114.01, QED 0.4
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1)N1CCOCC1
InChIKey: YSLIZGZENLHKBF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 421.5, ALogP 3.18, HBA 4, HBD 3, PSA 102.72, QED 0.51
Compound (SMILES): N/C(=N\Cc1ccco1)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: JGWWDWJMZWLSKE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.49, ALogP 4.02, HBA 4, HBD 3, PSA 117.92, QED 0.39
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: CIRJDGMOUVZVOA-CVDCVOEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 673.77, ALogP 2.84, HBA 9, HBD 4, PSA 188.79, QED 0.2
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: IHBUCBGAEUGXQA-DAHCKQEJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 623.71, ALogP 1.68, HBA 9, HBD 4, PSA 188.79, QED 0.24
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: DCVKURQOVGDNBK-RRRWTVAESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 658.76, ALogP 2.45, HBA 9, HBD 3, PSA 176.76, QED 0.18
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: MOAYYWRYMWRVQP-CVDCVOEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 658.76, ALogP 2.45, HBA 9, HBD 3, PSA 176.76, QED 0.18
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: GEYZPUAHKFWBKY-QUCVONSQSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 608.7, ALogP 1.29, HBA 9, HBD 3, PSA 176.76, QED 0.22
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): c1cc2c(cn1)C1N3CCCC1(CC3)C2
InChIKey: BQOVQMWONDUCCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 200.28, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): c1cncc(C2C3CCN2CC3)c1
InChIKey: PHXZTDLBLWHZEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): CCCNC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: ZGZLGEKWWVAQMX-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 279.77, ALogP 1.87, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1
InChIKey: YUTZNAKQBPZDHU-CVMIBEPCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 597.58, ALogP 3.07, HBA 9, HBD 2, PSA 143.3, QED 0.38
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1
InChIKey: QBBBKUPDYAMFCA-ROUUACIJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 583.55, ALogP 2.83, HBA 9, HBD 2, PSA 143.3, QED 0.41
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
InChIKey: CVTSWAGYIBKKFO-IBGZPJMESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 597.58, ALogP 3.22, HBA 9, HBD 2, PSA 143.3, QED 0.4
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
InChIKey: OHHWEUDPXJDZGT-SFHVURJKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 582.56, ALogP 2.5, HBA 9, HBD 2, PSA 137.31, QED 0.43
Compound (SMILES): Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2cccnc2)CC1
InChIKey: MGWLKIQUEZCJEU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 443.98, ALogP 5.2, HBA 3, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): O=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: VEUVTUXBZCCPJW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 508.85, ALogP 5.66, HBA 3, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to nicotinic acetylcholine receptor alpha4-beta2 from rat cerebral cortex
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 39910 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Competitive inhibition of TLR1/2 (unknown origin) expressed in baculovirus infected Sf9 insect cells in presence of rhodamine-labeled Pam3CSK4 by fluorescence anisotropic analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortical membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from alpha3beta4 nAChR in human SH-SY5Y cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Displacement of [3H]-epibatidine from alpha1betagammadelta nAChR in human TE671 cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2) chimeric receptor expressed in A9 L cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H](R)-QNB binding to human M1/M5(o2o3) chimeric receptor expressed in A9 L cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1/M5(o2) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAchR expressed in SH-EP1 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
InChIKey: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1/M5 chimeric protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1/M5(o3) chimeric receptor expressed in A9 L cells assessed as stimulation of phosphoinositide hydrolysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 552.72, ALogP 2.33, HBA 13, HBD 0, PSA 104.19, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Displacement of [3H]-epibatidine from alpha1betagammadelta nAChR in human TE671 cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Displacement of [3H]-epibatidine from alpha1betagammadelta nAChR in human TE671 cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2CCN1C2=O
InChIKey: PTLBVOXYOSUBEO-XGUBFFRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.58, ALogP -3.25, HBA 7, HBD 7, PSA 238.41, QED 0.1