lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
InChIKey: PVVORTURQPBPEQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Partial agonist activity against human rho-2 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): CC(C)(CCn1cnc2c(O)nc(N)nc21)CCP(=O)(O)O
InChIKey: UYGTVQNSPBEEPR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Inhibition of calf spleen PNP (purine nucleoside phosphorylase) in 50 mM phosphate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.3, ALogP 1.1, HBA 7, HBD 4, PSA 147.38, QED 0.58
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured against cloned human Opioid receptor delta 1 (wild-type,Wt)
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
InChIKey: DDKGKOOLFLYZDL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse Melan-a cells by ELISA
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1ccoc2ccccc12
InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=P(O)(O)CCCCCn1cnc2c(O)ncnc21
InChIKey: HKVZDTLGAPBOBY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.23, ALogP 0.88, HBA 6, HBD 3, PSA 121.36, QED 0.53
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2Br)C1
InChIKey: YFZYRKUTAITPML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for affinity towards cerebral 5-hydroxytryptamine 2A receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: CPVRCGLCOADOPV-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.44, ALogP 0.44, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: LNUHUIPUTGDPDG-AWEZNQCLSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.45, ALogP 0.55, HBA 7, HBD 6, PSA 201.49, QED 0.27
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1
InChIKey: BRTUVYIEVZPBTD-DLBZAZTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.34, ALogP 3.49, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: SYPUBBORRYKBCW-DLBZAZTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.36, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2cccc(Br)c2)C1
InChIKey: AJFLQDIECOEENG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for affinity towards cerebral 5-hydroxytryptamine 2A receptor in homogenate of caudate putamen tissue from rat brain
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 366.69, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccn2)[C@H](c2ccccc2)C1
InChIKey: ZYZPGKZYHIMRSG-LSDHHAIUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 266.34, ALogP 2.61, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccc2Cl)[C@H](c2ccc(Cl)cc2)C1
InChIKey: TZYCOGSJLNLMCK-JKSUJKDBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.25, ALogP 4.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(c1cccs1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: NYKDONRYYINACD-RBUKOAKNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 4.85, HBA 3, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(c1ccccn1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: LKWPGQMNTLMERH-VQTJNVASSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 4.18, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: DQDLEPZVHJFUCX-UONOGXRCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 305.83, ALogP 3.93, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: GWFPZNWTHIITBJ-DLBZAZTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake at Norepinephrine transporter in rat parietal/occipital cortex was determined
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 299.8, ALogP 3.87, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: NQEGSKXLUMFKJZ-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.61, ALogP 3.44, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C
InChIKey: MBTDIENWIYANIG-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full length KDR (790 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.43, ALogP 2.55, HBA 3, HBD 3, PSA 77.23, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1
InChIKey: BEJGRQHTUSMJBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.436 nM (pChEMBL 9.359999656677246)
Descriptors: MW 476.6, ALogP 3.26, HBA 8, HBD 0, PSA 59.71, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCc1ccncc1
InChIKey: DIKCCHQBRVVDJR-YVLHZVERSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.42, ALogP 3.59, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1
InChIKey: HGAQQKPBNGSIMU-ATVHPVEESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.47, ALogP 2.33, HBA 4, HBD 3, PSA 86.46, QED 0.66
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCCN1CCN(C)CC1
InChIKey: LPLGZUZPKACGSS-HKWRFOASSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.52, ALogP 3.3, HBA 3, HBD 2, PSA 51.37, QED 0.79
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1
InChIKey: VUNIFGGEGAVCOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.54, ALogP -0.63, HBA 10, HBD 3, PSA 139.54, QED 0.24
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/SC(=S)N1CCOCC1
InChIKey: UKESULUDTYESMF-IZZDOVSWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.49, ALogP -0.71, HBA 9, HBD 1, PSA 102.81, QED 0.55
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Functional potency measured as intracellular calcium elevation in Hek-293 cells expressing hGHSR1a
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Br)c1
InChIKey: YTSBPLDWEZQGRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 412.36, ALogP 1.77, HBA 6, HBD 2, PSA 84.66, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(F)c1
InChIKey: SIVVDXJFXNZRGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.45, ALogP 1.15, HBA 6, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): NS(=O)(=O)c1nnc(NSC(=S)N2CCOCC2)s1
InChIKey: QSCXUBQIKQZMSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.47, ALogP -0.14, HBA 9, HBD 2, PSA 110.44, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C
InChIKey: IVURVTQZRJNNOE-ATVHPVEESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.39, ALogP 3.96, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: UJGXTMZILSGDLG-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 3.2, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
InChIKey: PANBMHHKBRMYAL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.348 nM (pChEMBL 9.460000038146973)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): c1ccc(C2=NCCCN2)cc1
InChIKey: MNLNQEMXGZMOEI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 160.22, ALogP 1.43, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: MOYXTVNKHXOQKG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 476.6, ALogP 3.64, HBA 7, HBD 1, PSA 70.57, QED 0.44
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sccc3c2=O)CC1
InChIKey: HESSOZXPIKFUEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.181 nM (pChEMBL 9.739999771118164)
Descriptors: MW 386.48, ALogP 1.58, HBA 7, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1
InChIKey: MTWNRUIQFUUTJU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.377 nM (pChEMBL 9.420000076293945)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CNSC(=S)N2CCOCC2)cc1
InChIKey: MPKKJVTWOUWCLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.49, ALogP 0.69, HBA 6, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): CNCc1ccccc1.Cl
InChIKey: CBSOFSBFHDQRLV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 121.18, ALogP 1.41, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.47, ALogP 3.09, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: LMIPXHAXVWAMTP-VUFPLIBQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]propionyl-CCK-8 specific binding to rat cerebral cortex membranes Cholecystokinin type B receptor
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 671.84, ALogP 6.28, HBA 5, HBD 6, PSA 161.65, QED 0.11
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCn1cncn1
InChIKey: FZMROVZIFREMDI-NVNXTCNLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.41, ALogP 2.28, HBA 5, HBD 3, PSA 104.7, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1
InChIKey: HBPRHKLSAUIZHE-LDADJPATSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 510.67, ALogP 0.1, HBA 11, HBD 2, PSA 148.98, QED 0.42
Compound (SMILES): C=CCc1ccccc1OCC1=NCCN1
InChIKey: YFPXOLILPOTYIP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human alpha2B AR
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 216.28, ALogP 1.8, HBA 3, HBD 1, PSA 33.62, QED 0.76
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)s1
InChIKey: UZRQKIJPXLTOGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.64, ALogP 0.66, HBA 11, HBD 3, PSA 156.61, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)cc1
InChIKey: DKRVZNFSWMWIPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCCc1ccccc1OCC1=NCCN1
InChIKey: KJTFLBJQHBFQAF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human alpha2C AR
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccccc1NSC(=S)N1CCOCC1
InChIKey: GRPYJNDHDPNXFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCN(C)C(=S)SNCc1ccc(S(N)(=O)=O)cc1
InChIKey: FBLGBVOZIYPTIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 319.48, ALogP 1.31, HBA 5, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1
InChIKey: QILQUYGQJMWOFT-WQRHYEAKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.49, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1
InChIKey: YCSBRVKGUOPSQB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.248 nM (pChEMBL 9.609999656677246)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): c1ccc(C2=NCCN2)cc1
InChIKey: BKCCAYLNRIRKDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 21270 nM (pChEMBL 4.670000076293945)
Descriptors: MW 146.19, ALogP 1.04, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): CCN(SC(=S)N1CCOCC1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: COFMNXWJFPTENQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.7, ALogP 1.59, HBA 9, HBD 1, PSA 110.01, QED 0.5
Compound (SMILES): COc1cc(=O)n2c3c(cccc13)OC(C1=NCCN1)C2
InChIKey: IXCCOVHGLIXZOA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.3, ALogP 0.77, HBA 6, HBD 1, PSA 64.85, QED 0.89
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1OC
InChIKey: ZPHWDXVBIFAFRT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Binding affinity against Dihydrofolate reductase of rat liver
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.39, ALogP 1.49, HBA 8, HBD 3, PSA 142.81, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Cl)c1
InChIKey: WOCVMVUELMNEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 367.91, ALogP 1.66, HBA 6, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): CCN(C)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZYPUOIATTIOHKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.5, ALogP 1.35, HBA 5, HBD 2, PSA 75.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NSC(=S)N2CCOCC2)c1
InChIKey: BMDGTKSCGVJCHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCCC1(C2=NCCN2)CN(C)c2ccccc2O1
InChIKey: AVZLVMXUXUKAGP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 259.35, ALogP 2.06, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): COc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: TZTTVGMGHGDZRY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 247.3, ALogP 0.89, HBA 5, HBD 1, PSA 46.09, QED 0.84
Compound (SMILES): COc1ccc(C2=NCCN2)cc1
InChIKey: LPRQSQCAHSRGRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 32670 nM (pChEMBL 4.489999771118164)
Descriptors: MW 176.22, ALogP 1.05, HBA 3, HBD 1, PSA 33.62, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NNSC(=S)N2CCOCC2)cc1
InChIKey: LDCGZFUWZKICSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.48, ALogP 0.52, HBA 7, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-CWTRNNRKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolated ferret detrusor basal tone
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)c1
InChIKey: VWJONQJOSJAUSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.64, ALogP 1.81, HBA 8, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1
InChIKey: MSZBMHGVHMVLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.64, ALogP 1.81, HBA 8, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human Histamine H2 receptor using [3H]tiotidine
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: BYERREGDQUCYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VXIHQTMCLKWCBN-DJSGYFEHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 338.41, ALogP 1.68, HBA 3, HBD 2, PSA 68.44, QED 0.82
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1OC
InChIKey: CLSMEMYGPZEWAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Binding affinity against Dihydrofolate reductase of rat liver
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 404.47, ALogP 2.66, HBA 8, HBD 3, PSA 142.81, QED 0.45
Compound (SMILES): NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HBVCBMSBBJBRRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 251.29, ALogP -1.53, HBA 7, HBD 3, PSA 141.06, QED 0.55
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1OC
InChIKey: WQLAOYIDSJBSPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 376.41, ALogP 1.88, HBA 8, HBD 3, PSA 142.81, QED 0.53
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-MDWZMJQESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O
InChIKey: MRFFNLOQLBWKPJ-UNTFVMJOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Compound was tested for inhibition of alpha-glucosidase from yeast.
Measurement: Ki = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)cc1Cl
InChIKey: IGUSPASPSULBFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.99, ALogP 0.31, HBA 8, HBD 3, PSA 144.82, QED 0.44
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: KUUURIADAZPOIK-POZUXBRTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 412.6, ALogP 3.44, HBA 3, HBD 3, PSA 60.16, QED 0.66
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XEMCUJCVRDSIHH-YFVAEKQCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.58, ALogP 2.64, HBA 4, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
InChIKey: AZYWPDSAUZNMBA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 390.44, ALogP 2.27, HBA 8, HBD 3, PSA 142.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: HLVQBOYEHQRWHG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.274 nM (pChEMBL 9.5600004196167)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): CCN(C)C(=S)SNc1ccc(S(N)(=O)=O)cc1
InChIKey: RIRLIXYKBJQYTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 305.45, ALogP 1.63, HBA 5, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(Cl)cc21
InChIKey: NVFOWHNUEYHAAI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.72, ALogP 1.54, HBA 4, HBD 1, PSA 36.86, QED 0.82
Compound (SMILES): c1ccc2cc(C3=NCCN3)ccc2c1
InChIKey: BGWRJAXPPYHIRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Binding affinity to MAOA imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: Ki = 13890 nM (pChEMBL 4.860000133514404)
Descriptors: MW 196.25, ALogP 2.19, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC
InChIKey: LRSUQXJTLJXWDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Binding affinity against Dihydrofolate reductase of rat liver
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 348.36, ALogP 1.1, HBA 8, HBD 3, PSA 142.81, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)c(Cl)c1Cl
InChIKey: NFBFXEVBFIHTKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.43, ALogP 0.97, HBA 8, HBD 3, PSA 144.82, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(I)c1
InChIKey: YJIMNOIOQJORTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.36, ALogP 1.62, HBA 6, HBD 2, PSA 84.66, QED 0.4
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: WZWOJXYVHLNKQO-IDHHARJASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.98, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1
InChIKey: WFUHXXNSQFFIMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.51, ALogP 0.73, HBA 6, HBD 2, PSA 84.66, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C2=NCCN2)cc1
InChIKey: JRUYKUSXUFPDNO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 202.3, ALogP 2.33, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2(C)C
InChIKey: DAEKZKUAFVMFKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.47, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: JIEYWGGNJSSGDF-UWUFEASWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.61, ALogP 5.35, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): C(=C/c1ccccc1)\C1=NCCN1
InChIKey: IGISUADTPSLENQ-VOTSOKGWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 172.23, ALogP 1.7, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: FXJCAIFBZLJKSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and is expressed in IC50.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.43, ALogP 5.03, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: USIVMVGFDDEQAZ-MZMPZRCHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.52, ALogP 2.98, HBA 3, HBD 2, PSA 68.44, QED 0.77
Compound (SMILES): CC(Oc1ccccc1C(C)C)C1=NCCN1
InChIKey: DAEHQHNTEAMXQC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in CHO cells
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 232.33, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: ORDDZLUAKWOQJR-VVFCZOMOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.52, ALogP 2.98, HBA 3, HBD 2, PSA 68.44, QED 0.77
Compound (SMILES): COc1ccc(C=O)cc1O
InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cccc(C=O)c1O
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Antagonist activity at TLR1/TLR2 in HEK-Blue hTLR2 cells
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC(C)CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: CBXFUGGFUHJDAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxygenase (5-LOX) and is expressed in IC50.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.49, ALogP 5.66, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.44, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.48