lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
InChIKey: FELJSCWNPQUGGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccc(Cl)cc2)cc1
InChIKey: HQPSGFHKIRELML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2cccc(Cl)c2)cc1
InChIKey: FSGCXUHPVWVPFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2Cl)cc1
InChIKey: MOCJJBLAAWLLDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2Cl)cc1
InChIKey: HMAFTAJBGHSKPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.33, ALogP 6.21, HBA 2, HBD 1, PSA 49.93, QED 0.43
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: XUIMZWHJUVXRFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of PGH2 in C57BL6 mouse macrophages assessed as reduction in LPS-induced PGE2 production pre-incubated for 1 hr before LPS stimulation for 9 hrs by RIA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.45, ALogP 4.16, HBA 3, HBD 2, PSA 85.18, QED 0.56
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: COKDBCCJSNVXKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 377.47, ALogP 4.91, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIKey: LVZLWERZHBFTMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 375.49, ALogP 5.52, HBA 2, HBD 1, PSA 49.93, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(O)cc2)cc1
InChIKey: PHPRYDLGOXSUBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 364.43, ALogP 3.85, HBA 3, HBD 3, PSA 96.18, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2cccc3ccccc23)CC[C@H]1C(=O)O
InChIKey: ZAWBEQGYRDRFPU-BVGQSLNGSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 389.54, ALogP 4.04, HBA 4, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: FHNIYFZSHCGBPP-ABBMIVAOSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Antagonist activity against human galectin 8 N-terminal domain by fluorescence polarization assay
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 356.32, ALogP -4.74, HBA 11, HBD 7, PSA 178.53, QED 0.25
Compound (SMILES): CCC(CC)(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: LBLFYGYIBIIOER-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.4, ALogP 5.25, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): C(=C/c1c(-c2ccccc2)nc2sccn12)\c1ccncn1
InChIKey: MRJKXXDKYLGLRQ-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.38, ALogP 4.02, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4)no3)ccc21
InChIKey: GXYDSFUDSNMVRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.48, ALogP 5.44, HBA 5, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): O=C(NC1=CCSC1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: APUOKNSCHNALIW-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay
Measurement: IC50 = 10092.53 nM (pChEMBL 5)
Descriptors: MW 341.39, ALogP 3.29, HBA 4, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): O=C(NC1SC=CC1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: SKXPJOOQFLIYNP-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay
Measurement: IC50 = 42953.64 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.39, ALogP 3.5, HBA 4, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: DBYVEERPFTUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 348.43, ALogP 4.15, HBA 2, HBD 2, PSA 75.95, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: YQFNXPINIXDIAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.44, ALogP 4.91, HBA 2, HBD 1, PSA 49.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: JFRLRVQACQEDEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 366.42, ALogP 4.29, HBA 2, HBD 2, PSA 75.95, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: OZJQOZVKSQFMHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.87, ALogP 4.8, HBA 2, HBD 2, PSA 75.95, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(F)cc3c2-c2ccccc2)cc1
InChIKey: POMWEKQWFYLSLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.42, ALogP 4.29, HBA 2, HBD 2, PSA 75.95, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: TVBPGLLMHWPJSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 382.87, ALogP 4.8, HBA 2, HBD 2, PSA 75.95, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: GHGONOUWVRYFEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 381.88, ALogP 5.56, HBA 2, HBD 1, PSA 49.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: BKVFZJIRCUBYGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.32, ALogP 4.91, HBA 2, HBD 2, PSA 75.95, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: ZSGGGXOVUUUNHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 426.34, ALogP 5.67, HBA 2, HBD 1, PSA 49.93, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2cccc(Cl)c2)cc1
InChIKey: KLGAEMROZJNCFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 417.32, ALogP 5.46, HBA 2, HBD 2, PSA 75.95, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccc(F)cc3c2-c2ccccc2)cc1
InChIKey: HCIXODIQXMVZAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.43, ALogP 5.04, HBA 2, HBD 1, PSA 49.93, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(O)cc(Oc2ccccc2)c1
InChIKey: NWGDDDASOFBJPV-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay
Measurement: IC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.34, ALogP 4.14, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1
InChIKey: KOKRWKUHMXWOBY-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay
Measurement: IC50 = 62.09 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.24, ALogP 4.9, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(O)c(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: VZUKAJYUOMNWBF-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay
Measurement: IC50 = 3.999 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.44, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): O=C(NC1=NNC2=CC=CC21)C1CC1
InChIKey: RYUUEMRVNZONDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 189.22, ALogP 0.5, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIKey: YLZWWUMOLYNALY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 426.34, ALogP 5.67, HBA 2, HBD 1, PSA 49.93, QED 0.46
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: ZXUOLRALFCWKSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 362.45, ALogP 4.46, HBA 2, HBD 2, PSA 75.95, QED 0.56
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1
InChIKey: SVICXEVBBOHCKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 361.47, ALogP 5.21, HBA 2, HBD 1, PSA 49.93, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1C
InChIKey: HFEZALVFEKQOLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 376.48, ALogP 4.77, HBA 2, HBD 2, PSA 75.95, QED 0.54
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: QJXSTPCPFJGXDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 390.46, ALogP 4.33, HBA 3, HBD 2, PSA 79.03, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccccc3)c2c1
InChIKey: WLEHIXRTLHNISS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 362.45, ALogP 4.46, HBA 2, HBD 2, PSA 75.95, QED 0.56
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c2c1
InChIKey: VFTJNWIPDOVECS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 361.47, ALogP 5.21, HBA 2, HBD 1, PSA 49.93, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: QQNWTSVELIVSMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 365.43, ALogP 5.04, HBA 2, HBD 1, PSA 49.93, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Cl)cc2)cc1
InChIKey: XWERMGCIBLPASA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.88, ALogP 5.56, HBA 2, HBD 1, PSA 49.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(Br)cc2)cc1
InChIKey: OZKGCBBELCSUAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 427.32, ALogP 4.91, HBA 2, HBD 2, PSA 75.95, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)NO
InChIKey: RMPMGGGCHRCWIU-KBPBESRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 350.42, ALogP 0.56, HBA 4, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): C[C@H](N[C@@H](c1ccccc1)P(=O)(O)O)c1ccccc1.Cl
InChIKey: HSCSVTOVJQRLFR-SBKWZQTDSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.29, ALogP 3.21, HBA 2, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H](N[C@H](c1ccccc1)P(=O)(O)O)c1ccccc1.Cl
InChIKey: HSCSVTOVJQRLFR-YLCXCWDSSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 291.29, ALogP 3.21, HBA 2, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): COc1ccc([C@H](N[C@@H](C)c2ccccc2)P(=O)(O)O)cc1.Cl
InChIKey: ICRHWAQVCACTBE-CVHDTDHSSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 321.31, ALogP 3.22, HBA 3, HBD 3, PSA 78.79, QED 0.71
Compound (SMILES): COc1ccc([C@@H](N[C@H](C)c2ccccc2)P(=O)(O)O)cc1.Cl
InChIKey: ICRHWAQVCACTBE-KKJWGQAZSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.31, ALogP 3.22, HBA 3, HBD 3, PSA 78.79, QED 0.71
Compound (SMILES): CCCCCCCCCCCCOCCOCCOCCOCCO
InChIKey: WPMWEFXCIYCJSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.55, ALogP 3.97, HBA 5, HBD 1, PSA 57.15, QED 0.3
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1
InChIKey: MRBQQESZUMBYBU-OXFYSEKESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 338.49, ALogP 4.97, HBA 4, HBD 0, PSA 44.76, QED 0.4
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1
InChIKey: QUCBMVALSQJJDY-CFLQYTFWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.47, ALogP 4.15, HBA 5, HBD 0, PSA 61.83, QED 0.55
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccc3ccccc3c2)CC[C@H]1C(=O)O
InChIKey: VXGLPINCJFPBLI-BVGQSLNGSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.54, ALogP 4.04, HBA 4, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): CC(C)c1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: MGQMBWGOPWCIRN-COXVUDFISA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.56, ALogP 4.01, HBA 4, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: SVOJTIVTACYKJC-JLSDUUJJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.59, ALogP 4.05, HBA 4, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): CC(C)c1ccc(CCCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: PYESGOUFJMVZTF-MNEFBYGVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 409.62, ALogP 4.44, HBA 4, HBD 2, PSA 57.61, QED 0.47
Compound (SMILES): Cc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1
InChIKey: OWXUTBHOMWWGRA-SNPRPXQTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 3.2, HBA 4, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: PKPZITUQXLANSE-AEBMIEDASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 397.38, ALogP -4.6, HBA 11, HBD 7, PSA 187.4, QED 0.23
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3cc4ccccc4cc3C(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: WIEFHIBLMANWPE-FFIIANOLSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 594.57, ALogP -2.31, HBA 12, HBD 8, PSA 233.57, QED 0.15
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@H](CO)O[C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O)[C@H]1O)c1ccc([N+](=O)[O-])cc1
InChIKey: WRXJOWBSRHTIKH-AFYKULQKSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 654.61, ALogP -1.99, HBA 15, HBD 8, PSA 284.32, QED 0.1
Compound (SMILES): OCCC(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: NUJNBDVQDNEVDJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.35, ALogP 3.66, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): Fc1ccc(-c2ccc(C(CCCl)n3ccnc3)cc2)cc1
InChIKey: VXGFYHMAMVWYGC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.79, ALogP 4.91, HBA 2, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): C=CC(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
InChIKey: RIRIQVYCUKFYLC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.33, ALogP 4.46, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): C=CC(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: VEPBIHWDSCDYJS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.34, ALogP 4.33, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CC(c1ccc2c(c1)Cc1cc(O)ccc1-2)n1ccnc1
InChIKey: LVWQDZJSHTWZHR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 276.34, ALogP 3.77, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): c1ccc2c(c1)Cc1cc(Cn3ccnc3)ccc1-2
InChIKey: OLHTVPMFDRPUTG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 246.31, ALogP 3.5, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): Nc1ccnc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: GRPJMLTWHSMLEL-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Nc1cc(/C=C/c2c(-c3ccccc3)nc3sccn23)ncn1
InChIKey: FIZQADVSPVFTQI-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=C/c2ccnc(N)n2)c2ccccc21
InChIKey: XHEKBBYVJPMTBX-VAWYXSNFSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 326.4, ALogP 4.39, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): Nc1nccc(/C=C/c2[nH]ncc2-c2ccccc2)n1
InChIKey: CXIBUVKMLURGQP-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 263.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Nc1nccc(/C=C/c2sccc2-c2ccccc2)n1
InChIKey: LQHASJBHFOZTHA-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3ccccn23)n1
InChIKey: ZUZLMEAXVBJUSB-MDZDMXLPSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 3.54, HBA 5, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes
Measurement: Ki = 0.443 nM (pChEMBL 9.350000381469727)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)N(C)c1ccccc1
InChIKey: CADRNJIFUDEZBB-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 514.63, ALogP 2.61, HBA 5, HBD 3, PSA 115.97, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccccc1
InChIKey: ISUHYDNNFIRLMN-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4Cl)no3)ccc21
InChIKey: SHTUJXZMNFQBJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 6.09, HBA 5, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4C(C)C)no3)ccc21
InChIKey: HMKYVRMYZWQBIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 6.56, HBA 5, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4cccc(Cl)c4)no3)ccc21
InChIKey: SSVOIYOFVZHGAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 6.09, HBA 5, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21
InChIKey: LWGMCCRZWULJJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC
InChIKey: UYBGHBAVRNATET-VQTJNVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.52, ALogP 6.45, HBA 2, HBD 0, PSA 18.46, QED 0.4
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O
InChIKey: GSBCCWIIKCFQKI-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 372.51, ALogP 5.63, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1
InChIKey: KFUCYPGCMLPUMT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 264.28, ALogP 3.47, HBA 3, HBD 2, PSA 62.05, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(-c3ccnc(N(C)C)c3)nc(=O)[nH]2)c(OC)c1
InChIKey: MIRQQHQYMXJKPT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.39, ALogP 2.58, HBA 6, HBD 1, PSA 80.34, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc(O)cc2)cc(-c2ccccc2)[nH]1
InChIKey: WLYWOBKVNWZXBL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 264.28, ALogP 2.81, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): COc1ccc2cc(-c3cccnc3)c(C)cc2c1
InChIKey: YGFDDQOJFLQBKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CC(C)C(c1cccnc1)=C2
InChIKey: CWCNJDDYBZNABL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 251.33, ALogP 3.82, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)CN(C)c3ccc(Cl)c(Cl)c3)C(CN3CCCC3)C2)c1
InChIKey: USMPCAJBDFMAHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 491.46, ALogP 4.25, HBA 5, HBD 0, PSA 39.26, QED 0.58
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: YCQVUICBLXERSU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.44, ALogP 4.24, HBA 4, HBD 0, PSA 30.03, QED 0.64
Compound (SMILES): CN(CC(=O)N1CCN(c2ccc(F)c(F)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: XAXAGLADCQNHQG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.42, ALogP 4.52, HBA 4, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): Cc1ccccc1CS[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](C)CS
InChIKey: VIXKOXBBQAKSPP-SNPRPXQTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.51, ALogP 3.2, HBA 4, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CSc1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: KVEJGVRHNDCBOH-UGFHNGPFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.58, ALogP 3.61, HBA 5, HBD 2, PSA 57.61, QED 0.55
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C(C)(C)C)cc2)CC[C@H]1C(=O)O
InChIKey: YPYMWLSMAWHLNN-COXVUDFISA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.59, ALogP 4.18, HBA 4, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C3CCCCC3)cc2)CC[C@H]1C(=O)O
InChIKey: RTXAZUNBJFJIBI-XPGWFJOJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.63, ALogP 4.94, HBA 4, HBD 2, PSA 57.61, QED 0.61
Compound (SMILES): CC(C)c1ccc(CS[C@@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIKey: MGQMBWGOPWCIRN-XOKHGSTOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of guinea pig lung leukotriene A4 hydrolase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.56, ALogP 4.01, HBA 4, HBD 2, PSA 57.61, QED 0.7
Compound (SMILES): CC(c1ccc2c(c1)Cc1ccccc1-2)n1ccnc1
InChIKey: QOKBMECMKDLYIV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 260.34, ALogP 4.06, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): CC(c1ccc2c(c1)Cc1cc(F)ccc1-2)n1ccnc1
InChIKey: RCVFPWFXFQKFAW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 278.33, ALogP 4.2, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): CC(c1ccc2c(c1)[nH]c1ccccc12)n1ccnc1
InChIKey: VCFYTQOGKYSBGI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 261.33, ALogP 4.13, HBA 2, HBD 1, PSA 33.61, QED 0.58
Compound (SMILES): CC(c1ccc2c(c1)[nH]c1cc(F)ccc12)n1ccnc1
InChIKey: XBXJJHRGRNPTFH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 279.32, ALogP 4.27, HBA 2, HBD 1, PSA 33.61, QED 0.58
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3n2CCS3)n1
InChIKey: PWKMWUOCPKAFMY-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.41, ALogP 3.2, HBA 6, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1nccc(/C=C/c2ccsc2-c2ccccc2)n1
InChIKey: GZGGZNJXFJYZFL-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Nc1nccc(/C=C/c2[nH]cnc2-c2ccccc2)n1
InChIKey: ZBOJOJGUEBNBAS-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 263.3, ALogP 2.62, HBA 4, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): Cn1cnc(/C=C/c2ccnc(N)n2)c1-c1ccccc1
InChIKey: OMPMLUVXZBMWAN-BQYQJAHWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 2.63, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Cn1cnc(-c2ccccc2)c1/C=C/c1ccnc(N)n1
InChIKey: ZOBMEONPYSLCBL-BQYQJAHWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.33, ALogP 2.63, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2CC(=O)O)n1
InChIKey: KCKVSGKYAJCVQC-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.34, ALogP 2.18, HBA 6, HBD 2, PSA 106.92, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccccc1
InChIKey: ISUHYDNNFIRLMN-VJGNERBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 558.64, ALogP 2.43, HBA 6, HBD 5, PSA 162.06, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)c1ccccc1
InChIKey: HEKBLCZSNQVJKZ-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.186 nM (pChEMBL 9.729999542236328)
Descriptors: MW 572.66, ALogP 2.45, HBA 6, HBD 4, PSA 153.27, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)N(C)c1ccccc1
InChIKey: HEKBLCZSNQVJKZ-IARZGTGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 572.66, ALogP 2.45, HBA 6, HBD 4, PSA 153.27, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2n1C
InChIKey: XFKPEXYNTQLONY-MPYJOUPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 569.66, ALogP 3.05, HBA 7, HBD 4, PSA 150.78, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2n1C
InChIKey: XFKPEXYNTQLONY-YIOBJHAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 569.66, ALogP 3.05, HBA 7, HBD 4, PSA 150.78, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-RNJDCESWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: RBFLTKCFTXQSNZ-KCHLEUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): Nc1nc2[nH]c(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: LHMUZCZEUVKRGD-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of mouse recombinant GARFTase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.39, ALogP 0.47, HBA 6, HBD 6, PSA 191.26, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
InChIKey: VXLOUNWARGZFRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.91, ALogP 6.23, HBA 5, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21
InChIKey: SSHGXSSBOQFBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.49, ALogP 5.88, HBA 5, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21
InChIKey: XFIKTRAACXFYRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.48, ALogP 4.7, HBA 7, HBD 1, PSA 109.63, QED 0.41
Compound (SMILES): CC(C)(c1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(C(C)(C)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: JWNAVYMNAQDLHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 608.63, ALogP 6.86, HBA 4, HBD 2, PSA 92.34, QED 0.27
Compound (SMILES): c1cc(CN2CCCC2)cc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC2CCCCC2)c1
InChIKey: BINNOGZXQCBITG-CJRSTVEYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.6, ALogP 2.81, HBA 8, HBD 1, PSA 77.33, QED 0.69
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2F)[nH]1
InChIKey: YOAXEIQBHIJOOA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7-DBF4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.3, ALogP 3.12, HBA 3, HBD 2, PSA 74.43, QED 0.6