lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: JUCUUAVAOJAIHU-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CN(CCC(=O)O)C(=O)CC2)c1ccc(C(=N)N)cc1
InChIKey: QZHHXQKJKYGOEY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.46, ALogP 2, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): CN(C(=O)c1ccc2c(c1)CN(CC(=O)O)C(=O)CC2)c1ccc(C(=N)N)cc1
InChIKey: HZETWVPJEXIPLV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.43, ALogP 1.61, HBA 4, HBD 3, PSA 127.79, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CCC(=O)O)C(=O)CN3)cc1
InChIKey: VNECNMAMEWOPGM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.42, ALogP 1.45, HBA 5, HBD 5, PSA 148.61, QED 0.37
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1
InChIKey: JZEZXZVXTBGWBD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 485.54, ALogP 3.18, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)NC(CC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIKey: BIIVGTIHIPJAHG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 492.62, ALogP 2.99, HBA 5, HBD 3, PSA 101.98, QED 0.5
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3)cc1
InChIKey: LTQLHHJBHMSIOH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.56, ALogP 3.54, HBA 5, HBD 5, PSA 131.54, QED 0.25
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1
InChIKey: GPDBRNCVMGUGBS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]1 binding to purified Fibrinogen Receptor isolated from human platelets and reconstituted in liposomes
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.54, ALogP 3.18, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
InChIKey: LEEJTINVSSJMDG-WIIYFNMSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 501.59, ALogP 3.1, HBA 6, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase mediated amyloid beta level reduction in HEK293 cells expressing APP after 72 hrs by chemiluminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1
InChIKey: NNAVAMMYZQKISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.33, ALogP 3.35, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
InChIKey: LEEJTINVSSJMDG-WIIYFNMSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.59, ALogP 3.1, HBA 6, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase mediated amyloid beta level reduction in HEK293 cells expressing APP after 72 hrs by chemiluminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase mediated amyloid beta level reduction in HEK293 cells expressing APP after 72 hrs by chemiluminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase mediated amyloid beta level reduction in HEK293 cells expressing APP after 72 hrs by chemiluminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): COc1oc(=O)c2cc(N)ccc2c1Cl
InChIKey: AMDGKLWVCUXONP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase mediated amyloid beta level reduction in HEK293 cells expressing APP after 72 hrs by chemiluminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 225.63, ALogP 2.04, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIKey: YUOOYQDBXTWPKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.78, ALogP 2.59, HBA 7, HBD 0, PSA 83.43, QED 0.32
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-OZBJMMHXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2nn(CCCNC3=NCCN3)cc2c1)C(=O)O)OCc1ccccc1
InChIKey: UOWUBGMEVPOJFI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: JYPXJVSIGAJMKK-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: QMSXSEJLMHGKCI-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.52, ALogP 0.69, HBA 9, HBD 5, PSA 158.97, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cccc3c2cnn3CCCNc2ncc[nH]2)C(=O)O)c(C)c1
InChIKey: BBTQRSLBYSQZQW-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.65, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: CHXMWKNJEZEGHL-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.58, ALogP 1.47, HBA 9, HBD 5, PSA 158.97, QED 0.22
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
InChIKey: GVYNMUHOCJCTAC-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: P43406
Assay: Antagonist activity at mouse endothelial alphavbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 580.45, ALogP 2.73, HBA 8, HBD 5, PSA 171.1, QED 0.16
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cn(CCCNC3=NCCN3)nc2c1)C(=O)O)OCc1ccccc1
InChIKey: VFRWCLCYOPCPMX-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1
InChIKey: UQSXTDKNKMCKEM-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: P43406
Assay: Antagonist activity at mouse endothelial alphavbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 553.64, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1cccc2c1cnn2CCCNC1=NCCN1)C(=O)O)OCc1ccccc1
InChIKey: PMYKPYVULHEBGS-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cnn(CCCNC3=NCCN3)c2c1)C(=O)O)OCc1ccccc1
InChIKey: NIMMIDDHNJYCGX-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIKey: YUOOYQDBXTWPKL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.78, ALogP 2.59, HBA 7, HBD 0, PSA 83.43, QED 0.32
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-OZBJMMHXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-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 = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2nn(CCCNC3=NCCN3)cc2c1)C(=O)O)OCc1ccccc1
InChIKey: UOWUBGMEVPOJFI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: JYPXJVSIGAJMKK-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: QMSXSEJLMHGKCI-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.52, ALogP 0.69, HBA 9, HBD 5, PSA 158.97, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cccc3c2cnn3CCCNc2ncc[nH]2)C(=O)O)c(C)c1
InChIKey: BBTQRSLBYSQZQW-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 553.65, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: CHXMWKNJEZEGHL-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 521.58, ALogP 1.47, HBA 9, HBD 5, PSA 158.97, QED 0.22
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
InChIKey: GVYNMUHOCJCTAC-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUM0
Assay: Antagonist activity at mouse endothelial alpha2bbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.45, ALogP 2.73, HBA 8, HBD 5, PSA 171.1, QED 0.16
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cn(CCCNC3=NCCN3)nc2c1)C(=O)O)OCc1ccccc1
InChIKey: VFRWCLCYOPCPMX-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1
InChIKey: UQSXTDKNKMCKEM-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUM0
Assay: Antagonist activity at mouse endothelial alpha2bbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.64, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1cccc2c1cnn2CCCNC1=NCCN1)C(=O)O)OCc1ccccc1
InChIKey: PMYKPYVULHEBGS-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cnn(CCCNC3=NCCN3)c2c1)C(=O)O)OCc1ccccc1
InChIKey: NIMMIDDHNJYCGX-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 3999.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIKey: YUOOYQDBXTWPKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.78, ALogP 2.59, HBA 7, HBD 0, PSA 83.43, QED 0.32
Compound (SMILES): O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIKey: YUOOYQDBXTWPKL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.78, ALogP 2.59, HBA 7, HBD 0, PSA 83.43, QED 0.32
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: RGXWUSMPBUPQSB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.92, ALogP 5.79, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: FVKMUNYZQFUOQQ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.38, ALogP 2.95, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C(OC(CS)C(O)CS)c1csc(C2COc3ccccc3O2)n1
InChIKey: ULZTVJKTSYZRPI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyl transferase I
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.51, ALogP 2.4, HBA 9, HBD 3, PSA 77.88, QED 0.51
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CC(O)CO)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: RJMUYANIARJTKU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.53, ALogP 1.65, HBA 8, HBD 2, PSA 114.85, QED 0.59
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YOSWFXLZVOUMIC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 576.7, ALogP 4.31, HBA 7, HBD 1, PSA 103.49, QED 0.49
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YIZSZHVXFHAUCR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 509.65, ALogP 5.27, HBA 6, HBD 0, PSA 74.39, QED 0.48
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Cl)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: CKVSFSCNFUEJNJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.9, ALogP 3.41, HBA 6, HBD 0, PSA 74.39, QED 0.54
Compound (SMILES): Cc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: MXROXRMSFVHUHH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.48, ALogP 3.06, HBA 6, HBD 0, PSA 74.39, QED 0.57
Compound (SMILES): C=CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: AEUOJCZWQRBEMN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 3.48, HBA 6, HBD 0, PSA 74.39, QED 0.57
Compound (SMILES): COC(=O)c1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: SFKOTJCSIYBZQW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.49, ALogP 2.54, HBA 8, HBD 0, PSA 100.69, QED 0.52
Compound (SMILES): CC1(C)OCC(Cc2ccc3cc2CN2CCN(CC2=O)Cc2cncn2Cc2ccc(C#N)c(c2)O3)O1
InChIKey: ABMQIHFTAMGDJE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.6, ALogP 3.45, HBA 8, HBD 0, PSA 92.85, QED 0.52
Compound (SMILES): CC(C)(C)CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: FUMOSLFZEUUPBJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 483.62, ALogP 4.73, HBA 6, HBD 0, PSA 74.39, QED 0.53
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(C#CC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: OFEALQXVDCUNBG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.62, ALogP 4.68, HBA 6, HBD 0, PSA 74.39, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CC3CC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: MFPPMKRAKTUYMX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.55, ALogP 3.71, HBA 6, HBD 0, PSA 74.39, QED 0.59
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(C#Cc3ccccc3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: KLGPIUGVYNHCJD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 499.57, ALogP 4.15, HBA 6, HBD 0, PSA 74.39, QED 0.34
Compound (SMILES): CC(C)(C)C#Cc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: IZYCQMKDUPSJSI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 479.58, ALogP 4.15, HBA 6, HBD 0, PSA 74.39, QED 0.45
Compound (SMILES): CCCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: YGJHSCAJBDJRFY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.54, ALogP 3.71, HBA 6, HBD 0, PSA 74.39, QED 0.61
Compound (SMILES): C#Cc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: QKFHVTMTAUFWNT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.48, ALogP 2.73, HBA 6, HBD 0, PSA 74.39, QED 0.52
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: DRDJJFGPXROAMP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.35, ALogP 3.52, HBA 6, HBD 0, PSA 74.39, QED 0.49
Compound (SMILES): CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: CQCNIBNGGPUKMH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.51, ALogP 3.32, HBA 6, HBD 0, PSA 74.39, QED 0.6
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: LNGVYELZGYGYAE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP 2.75, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(F)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: IEVQWJGNVJGOPG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 417.44, ALogP 2.89, HBA 6, HBD 0, PSA 74.39, QED 0.56
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: RGXWUSMPBUPQSB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 438.92, ALogP 5.79, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: FVKMUNYZQFUOQQ-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 292.38, ALogP 2.95, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: PRAQNLQOJOFZRC-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 583.49, ALogP 5.56, HBA 4, HBD 3, PSA 112.57, QED 0.23
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3C(=O)O[C@@H](C)[C@@H]3O)O2)O1
InChIKey: OXYUXHXSELOKOO-PEHHJUJQSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 596.89, ALogP 7.16, HBA 7, HBD 3, PSA 105.45, QED 0.08
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@H]3CC(CC(C)O)C(=O)O3)O2)O1
InChIKey: XOCOEDJRFCWTNB-IQJFPKAUSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 640.94, ALogP 6.91, HBA 8, HBD 4, PSA 125.68, QED 0.06
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@H]3CC(C/C(C)=N/O)C(=O)O3)O2)O1
InChIKey: DXHXZLWLBOOFOA-UXRCORALSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 653.94, ALogP 7.38, HBA 9, HBD 4, PSA 138.04, QED 0.03
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H]3CC(CC(C)=O)C(=O)O3)O2)O1
InChIKey: KGGVWMAPBXIMEM-OHCIAEEBSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 622.93, ALogP 8.15, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3C(=O)O[C@@H](C)[C@@H]3O)O2)O1
InChIKey: FTTBSOBXDJECAA-SLOXALGKSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 624.94, ALogP 7.94, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@H]3CC(CC(C)=O)C(=O)O3)O2)O1
InChIKey: WAZNHZWSJGMXPS-WEOUJJCJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 638.93, ALogP 7.12, HBA 8, HBD 3, PSA 122.52, QED 0.07
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H]3CC(C/C(C)=N/O)C(=O)O3)O2)O1
InChIKey: VGRJBWBBIAPHRN-AKSIRVGPSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 637.94, ALogP 8.41, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H]3CC(CC(C)O)C(=O)O3)O2)O1
InChIKey: DAPXGSFZUVBKDC-UPGJEQFOSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 624.94, ALogP 7.94, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)CC3C[C@H](C)OC3=O)O2)O1
InChIKey: HWXOHNOZCOPGGH-PWPOJABBSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 640.94, ALogP 6.91, HBA 8, HBD 4, PSA 125.68, QED 0.06
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ncccc13)C2
InChIKey: IRKLCWFBARVNOG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.35, ALogP 1.08, HBA 5, HBD 1, PSA 62.53, QED 0.9
Compound (SMILES): O=C(N[C@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-KFJBMODSSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-TVKKRMFBSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cnn2ccccc12
InChIKey: KMZFAEXDUQSAEU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: OPLIAUWCJLGFEH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.39, ALogP 2.08, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-FXAWDEMLSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-QGZVFWFLSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1nn2ncccc2c1C(=O)NC1CC2CCCC(C1)N2C
InChIKey: WSGKIENLLVRLEO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 313.41, ALogP 1.78, HBA 5, HBD 1, PSA 62.53, QED 0.92
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: NYZBMEKUSBPHTM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.36, ALogP 1.69, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: FIGPTAABOPCRSH-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 958.97, ALogP 1.23, HBA 11, HBD 10, PSA 340.87, QED 0.05
Compound (SMILES): COC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: FBCFUBQBVXYMCU-JLQWRZHPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 972.99, ALogP 1.32, HBA 12, HBD 9, PSA 329.87, QED 0.04
Compound (SMILES): Cc1nn2ncccc2c1C(=O)NC1CC2CCC(C1)N2C
InChIKey: KLIOVLZVDLWBNG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.38, ALogP 1.39, HBA 5, HBD 1, PSA 62.53, QED 0.91
Compound (SMILES): Cc1nn2ccccc2c1C(=O)NC1CC2CCC(C1)N2C
InChIKey: SSIDKVKXSOUCGB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 298.39, ALogP 2, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1cnn3ccccc13)C2
InChIKey: OYMSVEYECKLFKC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.35, ALogP 2.12, HBA 5, HBD 0, PSA 46.84, QED 0.79
Compound (SMILES): Cc1nn2ccccc2c1C(=O)NC1CC2CCCC(C1)N2C
InChIKey: DDXNCRLHYFCOJD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.42, ALogP 2.39, HBA 4, HBD 1, PSA 49.64, QED 0.93
Compound (SMILES): CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-PXNSSMCTSA-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-DYZZUWLMSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): C=CC[C@@H](C=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: BBDPSWRVFZTKBL-WCNGYWJASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 890.99, ALogP 1.7, HBA 10, HBD 9, PSA 303.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIKey: UCCKMSDPSUCKKP-GKLYNIOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1048.13
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nccs1)C(c1ccccc1)c1ccccc1
InChIKey: DVDOJLLABKVOQB-YWPUJFQYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 998.07, ALogP 2.92, HBA 12, HBD 9, PSA 316.46, QED 0.05
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.47, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2o1)C(c1ccccc1)c1ccccc1
InChIKey: LNZBSLLYMIIWLE-GKLYNIOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1032.06
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: GEYRWZXROAGFKI-LKOQSZQXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 906.99, ALogP 1.58, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)CC(F)F)C(c1ccccc1)c1ccccc1
InChIKey: NZPMMQUIHRLKAM-JLQWRZHPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 914.96, ALogP 1.78, HBA 10, HBD 9, PSA 303.57, QED 0.06
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: HCCZVIPVSOHWHY-PRSJUXBDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 894.98, ALogP 1.42, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): O=C(N[C@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-KFJBMODSSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-TVKKRMFBSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cnn2ccccc12
InChIKey: KMZFAEXDUQSAEU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of 5-HT (1 ug/mL) induced depolarization in rat vagus nerve (5-hydroxytryptamine 3 receptor antagonism)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89