lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3cccs3)C2)c1
InChIKey: RPBZUFRIXGCULF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.47, ALogP 5.81, HBA 4, HBD 1, PSA 32.59, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)s1
InChIKey: ICMKXYZWRPPWMR-ICSRJNTNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.95, ALogP 5.07, HBA 5, HBD 3, PSA 78.79, QED 0.47
Compound (SMILES): O=C(O)COc1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: BQHRITAIBBBODG-ZCYQVOJMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.95, ALogP 4.65, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): CN(C)/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: BVBMTEPFJRTLEL-KBKYJPHKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.45, ALogP 3.24, HBA 8, HBD 2, PSA 97.25, QED 0.38
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1
InChIKey: LTZADKANMDZUFP-XODNFHPESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.49, ALogP 3.01, HBA 9, HBD 2, PSA 106.48, QED 0.44
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1
InChIKey: RCUSFXIASRCUQJ-IPPBACCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 444.52, ALogP 4.16, HBA 8, HBD 2, PSA 97.25, QED 0.43
Compound (SMILES): CN1CCN(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)CC1
InChIKey: BVWQZMQCRDRIMH-IPPBACCNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.53, ALogP 2.92, HBA 9, HBD 2, PSA 100.49, QED 0.43
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIKey: XMVDDSSINBJQNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated phosphorylation of MEK1 in mouse 3T3 cells after 2 hrs
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.49, ALogP 6.78, HBA 4, HBD 3, PSA 87.63, QED 0.25
Compound (SMILES): O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1ccccc1
InChIKey: PKMGSFYUCNVOOC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.39, ALogP 4.48, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: NEQPIGQSLNSVDO-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 326.39, ALogP 4.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1
InChIKey: MJQVDJSEAMOVCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.25, ALogP 3.49, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): Brc1cnc(NCc2ccccc2)nc1Nc1cc(C2CC2)[nH]n1
InChIKey: IZEZSPVHWUPXAH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.27, ALogP 4.2, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): COc1cccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: XSRNXUBVNYNCJC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.3, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
InChIKey: GTBCQFYKMQRRPD-ZEQRLZLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
InChIKey: PLYWAKPAFSZPAL-HKUYNNGSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.85, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.69
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1
InChIKey: QHAHIGAQWUSAND-FJEPWZHXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 489.56, ALogP 2.28, HBA 10, HBD 3, PSA 120.72, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ITVLSWHERKANSP-KANZSPMSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErB2 phosphorylation in human SKBR3 cells
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.54, ALogP 3.78, HBA 9, HBD 2, PSA 106.48, QED 0.37
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3cccc(OC)c3)c2)n1
InChIKey: IMXOZHDOGFUUPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.52, ALogP 5.77, HBA 5, HBD 3, PSA 96.86, QED 0.3
Compound (SMILES): Clc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: PGFQSOQKZDCUIL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.71, ALogP 4.85, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: OOBAQMLMJUYICG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.3, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.54
Compound (SMILES): Clc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: SKSUFRGHAZAZHS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.71, ALogP 4.85, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: UEBUEWAMMXNGMS-NSHDSACASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.3, ALogP 4.76, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): CCC(Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PQGSGRHMFZFYPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): C[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1
InChIKey: UEBUEWAMMXNGMS-LLVKDONJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.3, ALogP 4.76, HBA 5, HBD 3, PSA 78.52, QED 0.56
Compound (SMILES): COc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: HELINHYFLXXSFF-OFVILXPXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CCC(Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)O
InChIKey: HPISAFBFGZOPOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2F)c1)C(=O)O
InChIKey: KSIQZOUSAASEIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCC(Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
InChIKey: OXCSNXHRBNHNAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: ZGQHMZCITJHYOW-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 349.43, ALogP 3.75, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1C(=O)O
InChIKey: QGMDIZKABCYUIG-RDPSFJRHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.95, ALogP 5.02, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): CCC(Cc1cc(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(OC)cc1F)C(=O)O
InChIKey: ZYTAJJSXWKDKGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.62, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KGCCMHIRXXLQQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.65, ALogP 6.28, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FKIJWNBDEWMSDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.67, ALogP 6.67, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIKey: VJDZAFANKNWYHT-XDHOZWIPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX-2 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-layer chromatographic analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 356.4, ALogP 5.91, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccccc21
InChIKey: AATLEGKAWRGXIO-SILNSSARSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 345.44, ALogP 3.84, HBA 4, HBD 1, PSA 71, QED 0.63
Compound (SMILES): S=c1[nH]nc(C2CCCCC2)o1
InChIKey: ONBUSMDUKULCRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.26, ALogP 2.78, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O
InChIKey: MVBZNYMDBPDLIU-AVRDEDQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.94, ALogP 4.41, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): CCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: PPXZIVISQNAYKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.64, ALogP 6.41, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CCCOc1cc(F)c(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCOc1cc(F)c(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-CFVCEQMKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
InChIKey: LTQYSJKGRPGMPO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity against human GPR109a assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 176.18, ALogP 0.08, HBA 4, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: LZIMXYHEOIMQGS-ZEQRLZLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): CCCOc1cc(F)c(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-GRPJKQKISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIKey: NMTYYCKPWNJZSQ-ZEQRLZLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.48, ALogP 5.25, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1
InChIKey: GPISTKPIQBYKBI-VXKWHMMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.91, ALogP 4.28, HBA 4, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: KXCFNKMJVAQREM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.77, HBA 5, HBD 1, PSA 98.12, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)NC(=O)C(CCO)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIKey: OSJROQUTACPGAR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.43, ALogP 3.04, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIKey: ZAXIHIPNQZPMAW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.47, ALogP 3.31, HBA 5, HBD 2, PSA 90.7, QED 0.79
Compound (SMILES): CN(CC1CCCCC1)c1nc(C#N)ncc1C(=O)NCCc1ccccc1
InChIKey: UXDKVFLANDNUJE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.49, ALogP 3.34, HBA 5, HBD 1, PSA 81.91, QED 0.8
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(OCC2CCCCC2)n1
InChIKey: RQFQNQBNKTWWPR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.45, ALogP 3.28, HBA 5, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): c1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AWZYHJQWJWUOHS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1
InChIKey: AKJVDQMMJDIJGQ-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 355.4, ALogP 3.37, HBA 3, HBD 1, PSA 61.77, QED 0.73
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT3 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 223.23, ALogP 0.34, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccccc12
InChIKey: XQJXNILPLUCHQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using fluorescence labelled srctide as substrate by mobility shift assay in presence of ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cc[nH]n1
InChIKey: WMZYZYFPPQOFKY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC(F)(F)CC2)n1
InChIKey: YEOKXFGVPJIODJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.45, ALogP 3.56, HBA 5, HBD 2, PSA 90.7, QED 0.74
Compound (SMILES): CC1(C)CCC(CNc2nc(C#N)ncc2C(=O)NCCc2ccccc2)CC1
InChIKey: ZLAPVQNLMNZLGF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.52, ALogP 3.95, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: DONJICVWTATVDX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.5, ALogP 3.7, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)c(-c2ccccc2)cc1OC
InChIKey: YIUAAJTVPXTPNW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.6, ALogP 5.67, HBA 7, HBD 2, PSA 109.16, QED 0.41
Compound (SMILES): Oc1ccccc1-c1c[nH]cn1
InChIKey: BYAAMOMNSVKNMA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.3, ALogP 3.33, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): N#Cc1ncc(C(=O)N[C@@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: ZFWPNYQSYFERIU-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.64, ALogP 4.17, HBA 6, HBD 2, PSA 93.94, QED 0.57
Compound (SMILES): N#Cc1ncc(C(=O)N[C@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: ZFWPNYQSYFERIU-HSZRJFAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 472.64, ALogP 4.17, HBA 6, HBD 2, PSA 93.94, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1
InChIKey: YDPRNGAPPNPYQQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: CXBHMSHVCKEEGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): CN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1
InChIKey: FJKPOCSUBVDARQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.64, ALogP 4.12, HBA 6, HBD 2, PSA 93.94, QED 0.63
Compound (SMILES): CN1CCC(Cc2ccccc2)(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)CC1
InChIKey: NBEARLDWGIZSTM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.64, ALogP 4.17, HBA 6, HBD 2, PSA 93.94, QED 0.63
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: TZNQLVLILPGVRT-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in presence of BFC substrate
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 628.84, ALogP 5.51, HBA 5, HBD 2, PSA 88.23, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UWQDLKXMRMJIJF-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 45 mins in presence of BZR substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 612.78, ALogP 4.17, HBA 5, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in presence of BFC substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Oc3ccc(F)c(Cl)c3)cc2c1=O
InChIKey: ALBFJUXADGFSEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase DNA strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.76, ALogP 3.28, HBA 5, HBD 2, PSA 88.76, QED 0.71
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: ZRMMCNKCRVTQKU-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(F)cc2c1=O
InChIKey: JHZGEAJMTRTONI-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3'-end processing activity by gel-based assay in presence of magnesium
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O
InChIKey: IDZLUCZVCCNUTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 555.43, ALogP 4.46, HBA 7, HBD 3, PSA 118.35, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)c(O)c2n(CCC)c1=O
InChIKey: REAPVGFCEFRXCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 559.67, ALogP 3.41, HBA 8, HBD 2, PSA 112.8, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O
InChIKey: JKUDIEXTAYKJNX-DOFZRALJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.58, ALogP 6.11, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIKey: YCHYFHOSGQABSW-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) assessed as cAMP production
Measurement: EC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1
InChIKey: QCQXJZORBODQNG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human cloned PDE9A2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): CCCC(=O)c1ccc(OC)c(OC2CCOC2)c1
InChIKey: JCXIGXAORCJRAX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.32, ALogP 2.85, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase 3 by fluorometric assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COCc3cn(CCF)nn3)cc21
InChIKey: GPUUTKKXWRMCFC-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.57, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FUVBWPLFMCRKPJ-RUUCUJBTSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of Eu-labeled galanin from human GalR1 by DELFIA competitive assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2098.66
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YWWOWEJNZKADMM-INAUZTMPSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Binding affinity to human GalR3
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 3070.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)O
InChIKey: FHTSPMGFAZMZJT-GDGJPEIESA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Binding affinity to human GalR3
Measurement: Kd = 315 nM (pChEMBL 6.5)
Descriptors: MW 1669.91
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: TZOJVPDIYKRJSM-GKPUQKAJSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 2199.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JWMXJVFGTXYBFM-AEXVMZOXSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 2233.56
Compound (SMILES): CCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1.Cl
InChIKey: KXLFAQOYCLVWOS-LJPFFJIGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.4, ALogP 2.82, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: UWVXBFZXNOPEDU-CHKHYCHESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.37, ALogP 2.57, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: MDTSUTPVPDPVGP-CHKHYCHESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.27, ALogP 3.2, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2cc(Br)c(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: GPDDTDCIQUPUIA-MKRRPMGHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.17, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)c1C
InChIKey: KSKMNZFKRMRMDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: SDBYEHYJCQSIJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.31, ALogP 1.78, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: KJIZQLFDAULLAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.3, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CCC2CCCCC2)cc1OC1CCOC1
InChIKey: HKRINOXVCHQASS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.44, ALogP 4.41, HBA 4, HBD 0, PSA 44.76, QED 0.69
Compound (SMILES): CN1C[C@@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3
InChIKey: GGOHBAJDRFZJLG-DGFSRKRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
InChIKey: YAVRYNWSOHJIGG-AGHHOFFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIKey: XFZCVBMZVIYKCQ-ONERCXAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCC[C@H](C1)N(CCc1ccccc1)C[C@@H]3O2
InChIKey: RPHBDNREXVLWPF-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1CC[C@H]1[C@H]2CCCN1CCN1CCN(c2ccccc2)CC1
InChIKey: QQRPTUXXSDJYLW-UPVQGACJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SBTMZMWGVVORIF-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.39, ALogP 0.3, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LKJAZJMUPQPJNA-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 406.46, ALogP 1.96, HBA 5, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: PHWXOBJJQXNLDE-GQRLXQDPSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 566.58, ALogP -0.95, HBA 13, HBD 6, PSA 192.44, QED 0.21
Compound (SMILES): COc1cccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: PYUPLRRKRLRMIP-HBLHJJHFSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polarization assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 626.63, ALogP -0.93, HBA 15, HBD 6, PSA 210.9, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O)[C@@H]2O)cc1
InChIKey: IQKFGMUEGWYWOH-HBLHJJHFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 594.64, ALogP -0.33, HBA 13, HBD 6, PSA 192.44, QED 0.22