lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: PSFPHQQRFHUIAL-KLVGAFGESA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3805.29
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: ATABOGIMUAIKCL-IWYXFKPCSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3799.69
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3[nH]ccc3n2)n1
InChIKey: GRXRHIRKSUPJKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.4, ALogP 3.31, HBA 6, HBD 4, PSA 107.2, QED 0.43
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3nccn3c2)n1
InChIKey: JHKYZHYPDMJFMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.4, ALogP 3.08, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: GUERACYCGKAFOU-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 360.43, ALogP 3.87, HBA 6, HBD 4, PSA 107.2, QED 0.42
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1cc2cc[nH]c2cn1
InChIKey: AKBMXDMYBOYBBK-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.43, ALogP 3.87, HBA 6, HBD 4, PSA 107.2, QED 0.42
Compound (SMILES): CC[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: QWFHISYETQDHDU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.45, ALogP 4.26, HBA 6, HBD 4, PSA 107.2, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1nc2cc[nH]c2cc1F
InChIKey: HISDSBBMGJUNCI-JTQLQIEISA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.42, ALogP 4.01, HBA 6, HBD 4, PSA 107.2, QED 0.4
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1nc2cc[nH]c2cc1Cl
InChIKey: UEKXGVNKFSFQPH-JTQLQIEISA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.87, ALogP 4.52, HBA 6, HBD 4, PSA 107.2, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]cc(Cl)c2n1
InChIKey: AAMUKYFUFDUBDC-JTQLQIEISA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.87, ALogP 4.52, HBA 6, HBD 4, PSA 107.2, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc([C@H]3C[C@@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: WFVHHGNMKJUPFM-SRVKXCTJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.42, ALogP 3.82, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc([C@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: WFVHHGNMKJUPFM-SDDRHHMPSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.42, ALogP 3.82, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc([C@@H]3C[C@@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: WFVHHGNMKJUPFM-TUAOUCFPSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.42, ALogP 3.82, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc([C@@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: WFVHHGNMKJUPFM-QJPTWQEYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.42, ALogP 3.82, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC(F)(F)C3)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: DTIPYTJPPYYCBX-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.43, ALogP 4.51, HBA 6, HBD 4, PSA 107.2, QED 0.37
Compound (SMILES): C[C@@H](c1ccc2[nH]ccc2n1)N(C)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: GTAKUJFUJVMIPM-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.45, ALogP 3.89, HBA 6, HBD 3, PSA 98.41, QED 0.47
Compound (SMILES): C[C@@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1
InChIKey: GUERACYCGKAFOU-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.43, ALogP 3.87, HBA 6, HBD 4, PSA 107.2, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccccc2)cc1
InChIKey: VAFHIXRBLMJXAA-WKULSOCRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.98, ALogP 3.71, HBA 8, HBD 2, PSA 149.65, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AIRAUYDAHZSVQQ-FJEPWZHXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 89530 nM (pChEMBL 4.050000190734863)
Descriptors: MW 562.01, ALogP 4.02, HBA 8, HBD 2, PSA 149.65, QED 0.18
Compound (SMILES): Cc1cccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HAYNMANUJNGMAK-FJEPWZHXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 48210 nM (pChEMBL 4.320000171661377)
Descriptors: MW 562.01, ALogP 4.02, HBA 8, HBD 2, PSA 149.65, QED 0.18
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIKey: SENZFKDGZWMLAB-IBBHUPRXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 39450 nM (pChEMBL 4.400000095367432)
Descriptors: MW 576.03, ALogP 4.33, HBA 8, HBD 2, PSA 149.65, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: FQRIFPCAIWLHHB-IBBHUPRXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.03, ALogP 4.33, HBA 8, HBD 2, PSA 149.65, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WTKXNYQLUXPOLK-FJEPWZHXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 84270 nM (pChEMBL 4.070000171661377)
Descriptors: MW 578.01, ALogP 3.72, HBA 9, HBD 2, PSA 158.88, QED 0.17
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NOOCCRPENBRCIC-FJEPWZHXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.01, ALogP 3.72, HBA 9, HBD 2, PSA 158.88, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: OOPJDQTUZQHLIL-IBBHUPRXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 69250 nM (pChEMBL 4.159999847412109)
Descriptors: MW 608.03, ALogP 3.73, HBA 10, HBD 2, PSA 168.11, QED 0.15
Compound (SMILES): COc1cc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: XPJBWWMZBBJPJA-VWJSQJICSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 49760 nM (pChEMBL 4.300000190734863)
Descriptors: MW 638.06, ALogP 3.74, HBA 11, HBD 2, PSA 177.34, QED 0.14
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KQBTWCZJNAENTC-WCMJOSRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 78540 nM (pChEMBL 4.110000133514404)
Descriptors: MW 592.03, ALogP 4.11, HBA 9, HBD 2, PSA 158.88, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccccc2O)cc1
InChIKey: ZUQYDCQSXURQRE-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.98, ALogP 3.42, HBA 9, HBD 3, PSA 169.88, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccc(O)cc2)cc1
InChIKey: DAUUYZZSBTWCKJ-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.98, ALogP 3.42, HBA 9, HBD 3, PSA 169.88, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccccc2Cl)cc1
InChIKey: DTRJGTVTYKEOBS-AMVVHIIESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 86240 nM (pChEMBL 4.059999942779541)
Descriptors: MW 582.43, ALogP 4.36, HBA 8, HBD 2, PSA 149.65, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2cccc(Cl)c2)cc1
InChIKey: HXLLJJJPZFJOQK-AMVVHIIESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.43, ALogP 4.36, HBA 8, HBD 2, PSA 149.65, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: NBKHZGMXDNWOLL-IURWMYGYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 96590 nM (pChEMBL 4.010000228881836)
Descriptors: MW 616.87, ALogP 5.02, HBA 8, HBD 2, PSA 149.65, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccccc2F)cc1
InChIKey: CJDONCDHIIUZIQ-AMVVHIIESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.97, ALogP 3.85, HBA 8, HBD 2, PSA 149.65, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2cccc(F)c2)cc1
InChIKey: BCTBMFSBWYHUIJ-AMVVHIIESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 565.97, ALogP 3.85, HBA 8, HBD 2, PSA 149.65, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccc(F)cc2)cc1
InChIKey: QSBZXRFYEITXDL-AMVVHIIESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 53430 nM (pChEMBL 4.269999980926514)
Descriptors: MW 565.97, ALogP 3.85, HBA 8, HBD 2, PSA 149.65, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WGCGQSURBOEJJA-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 42160 nM (pChEMBL 4.380000114440918)
Descriptors: MW 592.98, ALogP 3.62, HBA 10, HBD 2, PSA 192.79, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AQYNYSMSLUBEKD-ZHSUKTGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid assessed as production of PGF2alpha after 5 mins by ELISA
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 615.98, ALogP 4.73, HBA 8, HBD 2, PSA 149.65, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: XSCZPVHDBVJVHK-BBZRIUJFSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 3534.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XCJCHTPBOGYAIB-ATDRQTAJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3421.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: UMIUIIJLRRPWIL-NASZSLLSSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3293.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: MOUCZOWNQBZTNK-ACXODTFVSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3192.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
InChIKey: SWPUQXXSBVZZRO-WJQKXKDUSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3064.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WFNBRTBGTNUTNW-SCBFMZLMSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 2838.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: HHMWJQDSMXNGNY-NWVRSKSDSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3417.79
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-VTNZORSYSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-MFQKFKIRSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 3403.76
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: GVSOLCMWNQVQHF-NZPSGTDLSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 3833.71
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: DYMOPRWDHCTOFC-ZJUHXXEWSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3801.3
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: PBUAGQSUTOTEBE-NBDVICAXSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3793.3
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: KUKQFPKPEOJBFJ-QRBJTJCXSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 3821.35
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: NPCSDYMDULGISH-UYEKURQMSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3855.37
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccncc1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: KYDDZYOCUWWDQS-UEFHZNDXSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3856.36
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCC(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: KDJFDVSZWPZDKI-XAWMUJELSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 4012.54
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: CFNUHJGBPJBOFW-WCZMIMLLSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 4083.61
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)c1cccn12
InChIKey: XJEFYPYKUYMHFJ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.39, ALogP 4.23, HBA 4, HBD 0, PSA 29.77, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: CCIMXNBOFXVOCC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 287.37, ALogP 4.22, HBA 3, HBD 0, PSA 20.54, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3n3cccc23)c1
InChIKey: VONVAASQNGWAQZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 4.06, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): Nc1cccc(-c2nc3ccccc3n3cccc23)c1
InChIKey: WWIWNVKENUJKIC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 3.74, HBA 3, HBD 1, PSA 43.32, QED 0.53
Compound (SMILES): Oc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: VAAZADVYJAGCEK-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 3.86, HBA 3, HBD 1, PSA 37.53, QED 0.56
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: AMKJCPHYWMMTOF-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.29, ALogP 5.05, HBA 3, HBD 0, PSA 26.53, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: KUBYZAUOQKANFA-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.29, ALogP 4.06, HBA 4, HBD 0, PSA 60.44, QED 0.41
Compound (SMILES): Nc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: DUTKRZVXBMKLQN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 3.74, HBA 3, HBD 1, PSA 43.32, QED 0.53
Compound (SMILES): CCNc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: OEUMSXQHYXCNBG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 4.59, HBA 3, HBD 1, PSA 29.33, QED 0.6
Compound (SMILES): c1ccc2c(c1)nc(-c1ccc(N3CCCC3)cc1)c1cccn12
InChIKey: WFFAXTJDCPVGTD-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.4, ALogP 4.75, HBA 3, HBD 0, PSA 20.54, QED 0.53
Compound (SMILES): c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)c1cccn12
InChIKey: BWGHMWGOMCFBCW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 3.99, HBA 4, HBD 0, PSA 29.77, QED 0.56
Compound (SMILES): c1cncc(-c2nc3ccccc3n3cccc23)c1
InChIKey: YYLFSLFSCWVKLI-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): c1ccc2c(c1)nc(-c1ccncc1)c1cccn12
InChIKey: OLVKAAAANOJZJE-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): c1ccc2c(-c3nc4ccccc4n4cccc34)cccc2c1
InChIKey: HRLCQBWTRCGNJC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 5.31, HBA 2, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(O)cc1)c1cccn12
InChIKey: QOWGZWUDFYRFJC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 290.32, ALogP 3.87, HBA 4, HBD 1, PSA 46.76, QED 0.61
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)c1cccn12
InChIKey: IBCOMHQUTPHFHN-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 4.07, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc(N)cc1)c1cccn12
InChIKey: XYKNYNASOGBFBV-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 3.75, HBA 4, HBD 1, PSA 52.55, QED 0.57
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: UABSOOKPIHWMSR-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 3.57, HBA 4, HBD 2, PSA 57.76, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3cc(O)ccc3n3cccc23)cc1
InChIKey: ZTFWMUHYFASVIP-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 305.29, ALogP 3.77, HBA 5, HBD 1, PSA 80.67, QED 0.45