lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HLMWFNBOZLAPKN-MSYCJHJPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human Y2 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1662.93
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NTWPZMVJPHWOPJ-YUDYGECGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human Y2 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 748.89, ALogP -3.18, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: DVFMZXMRSBGZSI-MPAKYALESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human Y2 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 746.87, ALogP -3.43, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RMPKMDWFHGGGRV-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 810.96, ALogP -1.62, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NOEROLAGMBMTEL-KLLDHOPQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human Y2 receptor expressed in CHO cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 808.94, ALogP -1.86, HBA 10, HBD 14, PSA 352.85, QED 0.04
Compound (SMILES): Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1
InChIKey: GLDVWHQVGHPIFH-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Inhibition of human Arno Sec7 domain-mediated nucleotide exchange in delta17 Arf1 (17 to 181) by BODIPY-GTP based time resolved fluorescence assay
Measurement: Ki = 3720000 nM (pChEMBL 2.430000066757202)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1
InChIKey: UXSFANIQULVRMS-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Inhibition of human Arno Sec7 domain-mediated nucleotide exchange in delta17 Arf1 (17 to 181) by BODIPY-GTP based time resolved fluorescence assay
Measurement: Ki = 1610000 nM (pChEMBL 2.7899999618530273)
Descriptors: MW 307.37, ALogP 2.82, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: MUOKBMBIEYGOKE-UFYCRDLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 518.66, ALogP -0.18, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1)C(N)=O
InChIKey: IIZZPHMUHOCVEN-UZXAIGFNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr addition and measured for 15 mins by fluorescence method
Measurement: Ki = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 652.8, ALogP 0.01, HBA 8, HBD 9, PSA 271.2, QED 0.03
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: PASPVIOMBUXFPQ-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 388.46, ALogP 1.5, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): Cc1ccc([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1Cc1ccc(C(C)C)cc1
InChIKey: OICSLPNJYHCWIL-FWKCKQQBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.49, ALogP 2.22, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: MLHQBFISQGOVKQ-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.46, ALogP 1.66, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIKey: HRZSKNKQKNTTHI-OHLDOZIISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 438.9, ALogP 1.85, HBA 7, HBD 4, PSA 108.61, QED 0.5
Compound (SMILES): COc1cc(Cl)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIKey: AHHYCPVOFHFVMK-FUBOCBINSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 436.93, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIKey: WSHPJZLDFKGFRJ-OHLDOZIISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.91, ALogP 2.02, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: SMITYZXSKRMWBO-LTFPLMDUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YWRADPUGRXUVRV-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.93, ALogP 2.74, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): CSc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FYTGNPXMFLAEEG-LTFPLMDUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.92, ALogP 2.17, HBA 6, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): COc1ccc2cc(Cc3cc([C@@H]4O[C@H]([C@H](O)CO)[C@H](O)[C@H]4O)ccc3Cl)ccc2c1
InChIKey: XUYQOPLPMAPUTP-ZSXJVMONSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.91, ALogP 2.61, HBA 6, HBD 4, PSA 99.38, QED 0.47
Compound (SMILES): CC(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: LGIZLBAUACBLCS-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 406.91, ALogP 2.57, HBA 5, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3Cl)c3ccccc23)cc1
InChIKey: VEWUIZXHYJNEPF-VULFUBBASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 480.98, ALogP 4.55, HBA 5, HBD 2, PSA 92.56, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1
InChIKey: BVCFAWDAKFKKOG-UVHMKAGCSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.51, ALogP 4.18, HBA 5, HBD 2, PSA 92.56, QED 0.31
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: SFIDYRMKQHYGNT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.87, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(CCNS(=O)(=O)c3ccc(OC)cc3)c3ccccc32)cc1
InChIKey: MUKRAIGNIIAMSO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 493.59, ALogP 3.82, HBA 6, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: AMCKQOXYWRBHRT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 498, ALogP 4.46, HBA 5, HBD 2, PSA 89.43, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)cc1
InChIKey: HBALBMFEZWSBHL-MFKUBSTISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.53, ALogP 3.9, HBA 5, HBD 2, PSA 92.56, QED 0.33
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC2CCCC2)cc1
InChIKey: DRCFPAGSKHGZEF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.54, ALogP 3.55, HBA 5, HBD 2, PSA 97.49, QED 0.52
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: PLRMNOWCTGLROO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 437.32, ALogP 2.99, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC(C)C)cc1
InChIKey: RWVPKZVHNKOTQF-XDOYNYLZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 352.39, ALogP 3.52, HBA 5, HBD 2, PSA 84.06, QED 0.75
Compound (SMILES): CCCCNC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccc(OC)cc1
InChIKey: NQWSOKVRUVPYSN-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.42, ALogP 3.91, HBA 5, HBD 2, PSA 84.06, QED 0.65
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC(C)C)cc1
InChIKey: ZNJRNZXFJKLDOI-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.42, ALogP 3.77, HBA 5, HBD 2, PSA 84.06, QED 0.72
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC2CCCCC2)cc1
InChIKey: ZLRZNGZTDMERMQ-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.46, ALogP 4.44, HBA 5, HBD 2, PSA 84.06, QED 0.69
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCCO)cc1
InChIKey: GFTAMXNPASWXKC-VZCXRCSSSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.36, ALogP 2.1, HBA 6, HBD 3, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCCCO)cc1
InChIKey: YLLFDRHTELGUAX-XDOYNYLZSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 368.39, ALogP 2.49, HBA 6, HBD 3, PSA 104.29, QED 0.58
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: QEQGIVVMPNNCOY-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.43, ALogP 4.31, HBA 5, HBD 2, PSA 84.06, QED 0.52
Compound (SMILES): COc1ccc(/N=c2\oc3c(O)cccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: ZKNWQBUIILUEBV-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3ccc(O)cc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: HILILTBWCZVNFF-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3cccc(O)c3cc2C(=O)Nc2ccccn2)cc1
InChIKey: YJPGLTISBDUBNI-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.39, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: FSPMMLXJYVKAHF-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.32, HBA 5, HBD 1, PSA 76.72, QED 0.58
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(O)cc1
InChIKey: LHPNUZXMXZJHCT-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.37, ALogP 3.72, HBA 6, HBD 3, PSA 107.95, QED 0.51
Compound (SMILES): O=C(O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: CWHACJJNROINNY-FLFQWRMESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.38, ALogP 3.72, HBA 6, HBD 3, PSA 125.02, QED 0.48
Compound (SMILES): Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: IAMAUDKQJHVKCU-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 371.4, ALogP 4.33, HBA 5, HBD 2, PSA 87.72, QED 0.56
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(Br)cc1
InChIKey: UILYKFFFBGSSBC-FLFQWRMESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.27, ALogP 4.78, HBA 5, HBD 2, PSA 87.72, QED 0.48
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccc(I)cc1
InChIKey: YFEMXNMSQVETGA-FLFQWRMESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.27, ALogP 4.62, HBA 5, HBD 2, PSA 87.72, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: VDFQWTHPVPUSSE-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.41, ALogP 3.65, HBA 6, HBD 3, PSA 125.02, QED 0.46
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: FZFWFVUOKSKHOO-LNVKXUELSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Escherichia coli by fluorescence assay in presence of NADPH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.37, ALogP 4.02, HBA 5, HBD 2, PSA 87.72, QED 0.58
Compound (SMILES): O=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O
InChIKey: MDQNHUVXMAEAFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 317.17, ALogP 1.89, HBA 3, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: GPHBFHLZRQMFLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.21, ALogP 2.53, HBA 4, HBD 5, PSA 136.32, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: VRCNSKZUURJQAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 9371 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.66, ALogP 3.18, HBA 4, HBD 5, PSA 136.32, QED 0.47
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Oc2ccc(Br)cc2)cc1)P(=O)(O)O
InChIKey: ZSBBJNVNCGRSOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 7469 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.11, ALogP 3.29, HBA 4, HBD 5, PSA 136.32, QED 0.43
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ADHSWFUIIRWNHD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(NC(P(=O)(O)O)P(=O)(O)O)ccc1F
InChIKey: GSMGLRFAXIPFLS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.1, ALogP 0.78, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O
InChIKey: SENUMOHBDKDZCG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.11, ALogP 1.76, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1cccc(F)c1)P(=O)(O)O
InChIKey: SCLGFWTXZFUITP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.1, ALogP 0.88, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): N#Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZEZSYIYQVUYORL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.12, ALogP 0.61, HBA 4, HBD 5, PSA 150.88, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1ccc(O)cc1)P(=O)(O)O
InChIKey: XQVNOYYFZWUDCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.11, ALogP 0.44, HBA 4, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: FVJHDPVFVSTFKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.14, ALogP 1.05, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=P(O)(O)C(Nc1ccc(C(F)(F)F)cc1)P(=O)(O)O
InChIKey: RBHODZPTKHWXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.11, ALogP 1.76, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)cc1)P(=O)(O)O
InChIKey: AXIAQHKDCQVIKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4cc(O)ccc24)CCCO3)CC1
InChIKey: BBTVQUWEONDCQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [125I]SB207710 from human recombinant 5-HT4 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.51, ALogP 3.37, HBA 5, HBD 2, PSA 66.73, QED 0.8
Compound (SMILES): O=C(NCC1CCNCC1)c1c2n(c3ccccc13)CCCO2
InChIKey: XCEAESKIYSJHOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [125I]SB207710 from human recombinant 5-HT4 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.4, ALogP 2.15, HBA 4, HBD 2, PSA 55.29, QED 0.91
Compound (SMILES): CC(O)CCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: BHQIBLIRLOZADN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [125I]SB207710 from human recombinant 5-HT4 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.51, ALogP 2.64, HBA 5, HBD 2, PSA 66.73, QED 0.8
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1.Cl
InChIKey: NAGGAAHTUXEGFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 269.85 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: GYBXYPTXYXLSOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.66, ALogP 4.91, HBA 7, HBD 2, PSA 100.96, QED 0.3
Compound (SMILES): O=C(OCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: UTKUAUJCYKQTFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.65, ALogP 5.34, HBA 8, HBD 1, PSA 98.16, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: NEKKYMCJXYGHCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 537.66, ALogP 5.52, HBA 6, HBD 1, PSA 72.8, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: SHEXWQSFLBWHAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 523.63, ALogP 5.43, HBA 5, HBD 2, PSA 83.8, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
InChIKey: VIUCIGMTDYRZPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 538.64, ALogP 5.95, HBA 7, HBD 0, PSA 70, QED 0.27
Compound (SMILES): CS(=O)(=O)O.O=C(O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: JHPRTZIJFXCEMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 524.62, ALogP 5.86, HBA 6, HBD 1, PSA 81, QED 0.31
Compound (SMILES): COc1ccc(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c(C(=O)O)c1.Cl
InChIKey: NGHIBYPPZYWJAD-VGFDZMLQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.38, ALogP 2, HBA 5, HBD 3, PSA 105.09, QED 0.75
Compound (SMILES): O=C(O)c1cc(Cl)ccc1N[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1
InChIKey: JOKSROGBNNAGGJ-HOZXKAFVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.82, ALogP 2.68, HBA 4, HBD 4, PSA 98.66, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: HTWBLJFKBSZUAN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: PPOZCMYPJMEBPT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.56, ALogP 1.39, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1ccccc1)P(=O)(O)O
InChIKey: XVNZXEWQQDCZSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.11, ALogP 0.74, HBA 3, HBD 5, PSA 127.09, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)cc1)P(=O)(O)O
InChIKey: CXOBNZQSLVRTMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.1, ALogP 0.88, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=C(Nc1nc(C(F)F)cs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: SIHGQEFXKAKJNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.32, ALogP 4.05, HBA 6, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: QFGZDSNEPZPSFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 384.31, ALogP 4.14, HBA 6, HBD 1, PSA 77, QED 0.68
Compound (SMILES): CCCc1csc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1
InChIKey: HAUVOMIPSJIHDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.85, ALogP 4.58, HBA 6, HBD 1, PSA 77, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)sc1F
InChIKey: JSXSIONECLGBMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 364.79, ALogP 4.08, HBA 6, HBD 1, PSA 77, QED 0.75
Compound (SMILES): O=C(Nc1nc(CF)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: LZVLEJKOSAWKJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.79, ALogP 4.1, HBA 6, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1nc(C(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: RHBKFPUYOPACQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.78, ALogP 4.57, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: IFMDONYDLPCROE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.77, ALogP 4.65, HBA 6, HBD 1, PSA 77, QED 0.69
Compound (SMILES): O=C(Nc1ccccn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: JTNZJGQXUWUYLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 310.29, ALogP 3.06, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: WVEHLASNLHISFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)c1
InChIKey: QGKMOFDGJLSFEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 324.31, ALogP 3.36, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: XBWJPFZNCGVCJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 378.29, ALogP 4.07, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: IOXXAOZQHIIAFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1
InChIKey: ODQRIPVTAGFKCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.3, ALogP 2.93, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: PYTUCSWOMZGAND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 328.28, ALogP 3.19, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: XWHLYYMBZGRJKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
InChIKey: RSEYXRKWBRMVID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 340.31, ALogP 3.06, HBA 6, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): O=C(Nc1cccc(C(F)F)n1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: IHADODBCYIFZQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 360.3, ALogP 3.99, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)c1cc(F)cc(Oc2cncnc2)c1
InChIKey: YQPSHBHBNCNNSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.29, ALogP 4.07, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): O=C(Nc1ccccn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: KLPIAHKPLHLYQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1cc(F)ccn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: LBLUQLJKQZGYIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)ccn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: QOQYGHCQDHENOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.19, ALogP 4.22, HBA 5, HBD 1, PSA 77, QED 0.75
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1
InChIKey: UQJIMMAOWKSDDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.77, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CCc1ccnc(NC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1
InChIKey: KVHXWHWQVXJKNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.8, ALogP 4.13, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: ZERPBBRTSAVHEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 394.74, ALogP 4.59, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc(Cl)cc(Oc2cncnc2)c1
InChIKey: BSYATLKIQPVDGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 140 seconds prior to glutamate-stimulation measured after 60 seconds
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.19, ALogP 4.22, HBA 5, HBD 1, PSA 77, QED 0.75