lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)c12
InChIKey: DZTDIEVKRWPYNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in HUVEC assessed as inhibition of VEGF (1 to 165)-induced cell proliferation preincubated for 2 hrs followed by VEGF (1 to 165) induction measured after 48 hrs by CCK8 assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.43, ALogP 4.24, HBA 4, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O
InChIKey: HNYOSXJYDRLFAL-SEYXRHQNSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 43 by 1H/13C-HSQC 2D NMR spectroscopy
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 427.42, ALogP 1.86, HBA 8, HBD 2, PSA 134.54, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1
InChIKey: FNIOXOFORLIYQS-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.68, ALogP 3.47, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccccc1
InChIKey: FNIOXOFORLIYQS-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 491.68, ALogP 3.47, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): C[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-UYAOXDASSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C[C@@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-QUCCMNQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C[C@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-AZUAARDMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C[C@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FUWADUJDKJZYPA-ICSRJNTNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 505.71, ALogP 4.03, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): Cc1ccc(C[C@H](CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BYFLNNAMRBCAOL-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.73, ALogP 4.09, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): Cc1ccc(CC(CNC(=S)NC(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(CC(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-PSDZMVHGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(C[C@H](CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-IFMALSPDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BVDOGTJSZAUADC-IRLDBZIGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 533.76, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIKey: LRMVHBKSTFKTLA-JOCHJYFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 547.79, ALogP 4.77, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): CC(NC(=S)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-PSDZMVHGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-IFMALSPDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: LNPOXPYQWXGRGD-IRLDBZIGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.81, ALogP 5.33, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)N[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FLZIMWQQPVNOQB-DYESRHJHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.68, ALogP 3.78, HBA 5, HBD 3, PSA 96.53, QED 0.36
Compound (SMILES): C[C@@H](NC(=S)N[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FLZIMWQQPVNOQB-UTKZUKDTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced [45Ca2+] uptake by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.68, ALogP 3.78, HBA 5, HBD 3, PSA 96.53, QED 0.36
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccccc3)cc12
InChIKey: JWYKIBUUCORMDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.49, ALogP 3.17, HBA 6, HBD 1, PSA 99.46, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccccc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: DGKIZEFUZLOZHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 4.52, HBA 4, HBD 0, PSA 39.3, QED 0.47
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: XGVWMRQNKQBTJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 352.4, ALogP 3.92, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3cccc(F)c3)cc12
InChIKey: RWMYZHJFCCCTJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 3.31, HBA 6, HBD 1, PSA 99.46, QED 0.46
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(F)c3)cc12
InChIKey: CUCDJEVVTQFIJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.39, ALogP 4.05, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccc(S(N)(=O)=O)c5)cc4n3n2)c1
InChIKey: PFSOOGFHQCJAQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.52, ALogP 3.18, HBA 7, HBD 1, PSA 108.69, QED 0.44
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5ccccc5)cc4n3n2)c1
InChIKey: IIONECRBANEPBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 4.53, HBA 5, HBD 0, PSA 48.53, QED 0.46
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccnc5)cc4n3n2)c1
InChIKey: LRTXEOPMFIMVAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 382.42, ALogP 3.92, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): COc1cccc(-c2cc3n(C)c(=O)c4ccc(C)cc4n3n2)c1
InChIKey: PXLFNNMBCUKKED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.17, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5cccnc5)cc4n3n2)c1
InChIKey: FCRIVGSDJJARHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.42, ALogP 4.22, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Cl)c3)cc12
InChIKey: UZNSXNUHOXQPFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.84, ALogP 4.57, HBA 5, HBD 0, PSA 52.19, QED 0.45
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Br)c3)cc12
InChIKey: JWTPTLLLRLAKDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.29, ALogP 4.68, HBA 5, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(F)cc3)cc12
InChIKey: UZYIZTJCLHAUKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.48, ALogP 3.31, HBA 6, HBD 1, PSA 99.46, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5ccc(F)cc5)nn4c3c2)cc1
InChIKey: LDUAWVNHJVSORW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.67, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccc(F)cc3)cc12
InChIKey: VHZKCRBSOMZQSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.39, ALogP 4.05, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cc1ccc2c(=O)n(C)c3cc(-c4ccc(F)cc4)nn3c2c1
InChIKey: ZCWVETYKZUMDEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.33, ALogP 3.3, HBA 4, HBD 0, PSA 39.3, QED 0.54
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: ITCWGWPKAQLPEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.93, ALogP 3.82, HBA 6, HBD 1, PSA 99.46, QED 0.44
Compound (SMILES): Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: NYEAFJGTAHWQKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.84, ALogP 4.57, HBA 5, HBD 0, PSA 52.19, QED 0.45
Compound (SMILES): CC(=O)n1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: LRNOZFWNJPQHLT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 4.04, HBA 6, HBD 0, PSA 69.26, QED 0.46
Compound (SMILES): O=c1c2ccc(-c3cccnc3)cc2n2nc(-c3ccccc3)cc2n1CCO
InChIKey: KSNWGOKZUICFQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 3.37, HBA 6, HBD 1, PSA 72.42, QED 0.52
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccncc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: GPYVWHDCXSHYNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.4, ALogP 3.92, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3cncnc3)cc2n2nc(-c3ccccc3)cc12
InChIKey: KDSQZTJITSCKHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.39, ALogP 3.31, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccc4cn[nH]c4c3)cc2n2nc(-c3ccccc3)cc12
InChIKey: QHONKXLBFJJVRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 4.4, HBA 5, HBD 1, PSA 67.98, QED 0.48
Compound (SMILES): Cn1c(=O)c2ccc(-c3ccc4ccncc4c3)cc2n2nc(-c3ccccc3)cc12
InChIKey: DUOKBXVNMNQTRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Inhibition of rat mGlu3 receptor transfected in HEK293 cells coexpressing mouse Galpha15 assessed as decrease in glutamate-induced calcium signaling by fluorescence plate reader analysis in presence of glutamate at EC87 concentration
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.46, ALogP 5.07, HBA 5, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: PSRAEAIXEQKJTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QRVYTBLYTRAQEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.35, ALogP 2.12, HBA 8, HBD 4, PSA 123.6, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)c(O)c(O)c12
InChIKey: GIEHRRNREQYIIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): CN(C)CCOc1ccc(C23CC4CC(CC(c5ccc(O)cc5)(C4)C2)C3)cc1
InChIKey: VBWSVGQYMGKJFG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as inhibition of estradiol-induced cell proliferation after 5 days by WST-8 assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 391.56, ALogP 5.12, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccccn12
InChIKey: UXGKLQMLYTUINP-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 24183 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.84, ALogP -0.29, HBA 9, HBD 4, PSA 129.45, QED 0.46
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Cl)cn12
InChIKey: CPTWBQKTJSQALL-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(Br)cn12
InChIKey: SNQOCZMSMUYEIH-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 45634 nM (pChEMBL 4.340000152587891)
Descriptors: MW 500.73, ALogP 0.48, HBA 9, HBD 4, PSA 129.45, QED 0.41
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(CO)cn12
InChIKey: LCAMLDTVWALNHH-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 451.86, ALogP -0.8, HBA 10, HBD 5, PSA 149.68, QED 0.34
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(C(F)(F)F)cn12
InChIKey: TXXJMDCSAIEKEQ-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(Cl)ccn12
InChIKey: SGBWYLOEPVBGHW-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): Cc1ccn2c(=O)n(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nc2c1
InChIKey: CXJLFEUOYRANNP-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(C(F)(F)F)ccn12
InChIKey: CGKIUHNOJOLUBR-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 489.83, ALogP 0.73, HBA 9, HBD 4, PSA 129.45, QED 0.43
Compound (SMILES): COc1ccn2c(=O)n(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)nc2c1
InChIKey: MCCCUVSINKKKFW-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 451.86, ALogP -0.28, HBA 10, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(OCC(F)(F)F)ccn12
InChIKey: DSVYCABVSINRIA-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 519.86, ALogP 0.65, HBA 10, HBD 4, PSA 138.68, QED 0.37
Compound (SMILES): Cc1cccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n12
InChIKey: DZSBUPHRDIFUSZ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 435.86, ALogP 0.02, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2c(Cl)cccn12
InChIKey: BCPIPDAATCIVJJ-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 456.28, ALogP 0.37, HBA 9, HBD 4, PSA 129.45, QED 0.45
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2c(F)cccn12
InChIKey: GDSFLODVXGSYIO-UUAJXVIYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 439.83, ALogP -0.15, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
InChIKey: LIKSGJKEDNKMAF-FTWQHDNSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.31, ALogP 0.67, HBA 9, HBD 4, PSA 129.45, QED 0.44
Compound (SMILES): O=C1CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: XDIHVUHQAPOHKV-RZJQWKCISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 6252 nM (pChEMBL 5.199999809265137)
Descriptors: MW 705.21, ALogP 5.21, HBA 7, HBD 4, PSA 130.77, QED 0.12
Compound (SMILES): CN1C(=O)N(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)C1=O
InChIKey: HABYXVNLBFTCAL-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 83060 nM (pChEMBL 4.079999923706055)
Descriptors: MW 504.97, ALogP 1.62, HBA 7, HBD 4, PSA 130.77, QED 0.46
Compound (SMILES): CCN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: OKQVIDODFGYTAX-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 490.94, ALogP 1.23, HBA 7, HBD 4, PSA 130.77, QED 0.45
Compound (SMILES): CC(C)N1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: UDKYFCCRHLNGBQ-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 35308 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.97, ALogP 1.62, HBA 7, HBD 4, PSA 130.77, QED 0.44
Compound (SMILES): CN1C(=O)CN(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C1=O
InChIKey: ACNGZALWLPISRY-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of [14C]-AMG uptake after 3 hrs by microbeta scintillation counting analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 476.91, ALogP 0.84, HBA 7, HBD 4, PSA 130.77, QED 0.47
Compound (SMILES): CCOC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nc6ccccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JYHUASBFLUERAB-WSDFUILTSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8CGU9
Assay: Inhibition of TPH-2-mediated serotonin biosynthesis in rat PC12 cells after 48 hrs by RP-HPLC analysis
Measurement: IC50 = 45510 nM (pChEMBL 4.340000152587891)
Descriptors: MW 625.9, ALogP 7.98, HBA 5, HBD 1, PSA 81.18, QED 0.28
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIKey: IWKKRNUVSHNOBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.54, ALogP 3.31, HBA 8, HBD 2, PSA 107.49, QED 0.52
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl
InChIKey: WDWFTZSOSPERQG-JKLZSTNZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 509.54, ALogP 2.28, HBA 9, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(Nc2ccc(-c3ccccc3)cc2)c2cccnc2n(O)c1=O
InChIKey: AWYQUOUGSSXBJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.49, ALogP 5.25, HBA 6, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(Nc2ccc3c(c2)Cc2ccccc2-3)c2cccnc2n(O)c1=O
InChIKey: PXMNFKGEBDWRPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 510.5, ALogP 5.16, HBA 6, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2ccc(Nc3c(C(=O)NCc4ccc(F)cc4F)c(=O)n(O)c4ncccc34)cc2)cc1
InChIKey: KBTVEPPDYRGEMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 523.5, ALogP 5.12, HBA 7, HBD 3, PSA 120.04, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccc(Nc3c(C(=O)NCc4ccc(F)cc4F)c(=O)n(O)c4ncccc34)cc2)cc1
InChIKey: LEFMOCIIAUSTEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 513.5, ALogP 4.83, HBA 7, HBD 4, PSA 122.27, QED 0.19
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(Nc2ccccc2)c2cccnc2n(O)c1=O
InChIKey: IRPZQQHAKKRNFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.39, ALogP 3.59, HBA 6, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): CNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: DAGGPXCVTHILQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.32, ALogP 1.88, HBA 6, HBD 3, PSA 96.25, QED 0.62
Compound (SMILES): CN(C)c1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: ASEXNKRCRNNLIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.35, ALogP 1.91, HBA 6, HBD 2, PSA 87.46, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(N2CCOCC2)c2cccnc2n(O)c1=O
InChIKey: SBNAAEROWMQIMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.38, ALogP 1.68, HBA 7, HBD 2, PSA 96.69, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NC2CCCCCC2)c2cccnc2n(O)c1=O
InChIKey: YBNUHQGDORYJDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.47, ALogP 3.98, HBA 6, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NCCc2ccccc2)c2cccnc2n(O)c1=O
InChIKey: VRSQDYGQBDQDNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.45, ALogP 3.5, HBA 6, HBD 3, PSA 96.25, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NCCCCc2ccccc2)c2cccnc2n(O)c1=O
InChIKey: NCKYWPCTPQKEGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 478.5, ALogP 4.28, HBA 6, HBD 3, PSA 96.25, QED 0.25
Compound (SMILES): CCCCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: DQKOWMCDABEXCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.43, ALogP 3.44, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): CC(C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: ALGQPTBSZITRPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.37, ALogP 2.66, HBA 6, HBD 3, PSA 96.25, QED 0.58
Compound (SMILES): NCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: PXUQFKMTYMCSLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.36, ALogP 1.21, HBA 7, HBD 4, PSA 122.27, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(NCCO)c2cccnc2n(O)c1=O
InChIKey: SZDUMESFJUYZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.35, ALogP 1.25, HBA 7, HBD 4, PSA 116.48, QED 0.47
Compound (SMILES): CC(=O)OCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: XYTRSOQFDCSKJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.38, ALogP 1.82, HBA 8, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): COC(=O)CNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: DPDVGSIUVKMEDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.36, ALogP 1.43, HBA 8, HBD 3, PSA 122.55, QED 0.41
Compound (SMILES): COC(=O)[C@H](C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: UUAXQOKZCIDQKY-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.38, ALogP 1.82, HBA 8, HBD 3, PSA 122.55, QED 0.4
Compound (SMILES): COC(=O)[C@@H](C)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: UUAXQOKZCIDQKY-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.38, ALogP 1.82, HBA 8, HBD 3, PSA 122.55, QED 0.4
Compound (SMILES): COC(=O)[C@@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
InChIKey: CRXZLZPFZKAGOW-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.45, ALogP 3.17, HBA 8, HBD 3, PSA 122.55, QED 0.27
Compound (SMILES): COC(=O)[C@H](Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12)c1ccccc1
InChIKey: CRXZLZPFZKAGOW-HXUWFJFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 494.45, ALogP 3.17, HBA 8, HBD 3, PSA 122.55, QED 0.27
Compound (SMILES): COC(=O)[C@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: KKXUGWNQQBJUKF-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.38, ALogP 0.79, HBA 9, HBD 4, PSA 142.78, QED 0.31
Compound (SMILES): COC(=O)[C@@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: KKXUGWNQQBJUKF-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.38, ALogP 0.79, HBA 9, HBD 4, PSA 142.78, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H]1CCCN1c1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: PUNLCXWEMBRSKM-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.45, ALogP 2.37, HBA 8, HBD 2, PSA 113.76, QED 0.42
Compound (SMILES): Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIKey: BFBJCHADKLXZFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase using [gamma-32P]-labeled DNA as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.29, ALogP 1.42, HBA 6, HBD 3, PSA 110.24, QED 0.62