lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nnco2)c1)NC(=O)c1ccccc1
InChIKey: ZRKTXOUQLJMAQT-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.39, ALogP 1.72, HBA 6, HBD 2, PSA 120.91, QED 0.61
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1
InChIKey: GSMBUZIIESWCBC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-JGBNWTFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1357.64
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nn1
InChIKey: VSYWLXSRFUTNAH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 610.78, ALogP 7.67, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): CN(C)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: ASXAUJYQXWWWIL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.45, ALogP 3.33, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(F)c1
InChIKey: PLQNYRUXMGGNNC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: RGWHQCVHVJXOKC-SHYZEUOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y mutant
Measurement: Kd = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 467.16, ALogP -1.18, HBA 12, HBD 6, PSA 250.19, QED 0.25
Compound (SMILES): C=C(Cl)CSC(=S)N(CC)CC
InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.79, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIKey: ITSGBPFMQAYNSO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CN1CC[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HMOAZJHSXXENHE-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.84, ALogP 4.94, HBA 3, HBD 0, PSA 30.27, QED 0.74
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: PMSKZXYPUKICSQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.6, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C
InChIKey: KEYKHKKAFOXBBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: FBCAWJXDTWUBGJ-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: BFPPEQNMYUIWBA-XUZZJYLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.65, ALogP 3.23, HBA 6, HBD 3, PSA 103.67, QED 0.33
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as increase of forskolin-stimulated cAMP accumulation after 20 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WKQPXLKFQLGQSM-NYYWCZLTSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 269.3, ALogP 2.88, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: QXVFEIPAZSXRGM-DJJJIMSYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): Cc1cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: UZDOVKIBOJKBRO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 672.73, ALogP 6.46, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PKOKKGWFSDPGGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 coincubated with compound
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.49, ALogP 4.35, HBA 6, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): Cc1cc2c(CCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: BGXPXERSQBZILH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 586.68, ALogP 8.08, HBA 6, HBD 6, PSA 121.38, QED 0.11
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: MDGWFKBCHGOIRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microtiter plate assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.53, ALogP 5.45, HBA 7, HBD 0, PSA 74.83, QED 0.3
Compound (SMILES): Cc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: KFVOKCIYVVCZGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microtiter plate assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.53, ALogP 5.75, HBA 6, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human cloned delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@H]34)c1
InChIKey: AAYGPIMYNPLWPB-JRFVFWCSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: SKTWFEGEMQWEMT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: ZLLVQOSTXBHAIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.51, ALogP 5.08, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
InChIKey: JSGXAYKHXNUQAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.94, ALogP 4.52, HBA 4, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQBRASLBYJYZLM-CMDGGOBGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 466.56, ALogP 4.36, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: JSQUVSOHRBZSNW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.48, ALogP 2.26, HBA 7, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIKey: JZCUVYNOSDWORZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), GB virus-B
UniProt: Q69422
Assay: Inhibition of Hepatitis GB virus B NS5B RNA dependent RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.26, ALogP 3.81, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: VRZQAXBLQMWLAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.97, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: KPUBBCGAMBGWSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.65, HBA 6, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: NQNFBVOZVJAWSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by DELFIA assay
Measurement: IC50 = 1772 nM (pChEMBL 5.75)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.53
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: GUHUHCDILUWHDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced YOPRO-1 uptake
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.84, ALogP 1.39, HBA 6, HBD 3, PSA 117.08, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: IRBKAXRPDKBQAF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.9, ALogP 4.53, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)nc2n(CCCOC)c1=O
InChIKey: UKKHUVHUTYWSMN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.52, ALogP 2.63, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RVOYQBIXAYOAAG-YQPYXBGMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1285.56
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-YABIMEHVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
InChIKey: QGLSNIDQEFSQHF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIKey: HQUIEUONYYTHEW-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 448.48, ALogP 3.65, HBA 9, HBD 0, PSA 89.23, QED 0.42
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 1606.2 nM (pChEMBL 5.789999961853027)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from rat recombinant GluR4 flop isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: KGKLEEPOANHZID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: FHPQNWRMRMCTGJ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of u-PA
Measurement: Ki > 7800 nM (pChEMBL 5.107999801635742)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1OC
InChIKey: SZDXLKNVUKAHTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.42, ALogP 3.72, HBA 7, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: DVUIMDDXNVIBOQ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonist activity at human neuromedin B receptor transfected in HEK293 cells assessed as inhibition of 1 nM neuromedin B-induced myo-[3H]inositol phosphate accumulation after 60 mins by scintillation proximity assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.48, ALogP 6.77, HBA 3, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IXJJOFFFTXGHHC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.34, ALogP 4.11, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZTFCHNCSBHFPIV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CCC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: PPOLUASKGNFIRB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 456.34, ALogP 3.94, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: VKUBNZAXDYKMDG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 381.41, ALogP 2.93, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)c1
InChIKey: AIJUIYMBFKWGDS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.47, ALogP 2.81, HBA 7, HBD 1, PSA 91.68, QED 0.6
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: NNOUZGSAIXPSHH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.41, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: GEIAMKWXBDGPKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]anandamide in rat RBL2H3 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1
InChIKey: BVXFRYOYMGWVSD-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by continuous fluorimetric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1
InChIKey: TZQRQWWAQZCVET-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at dopamine D4 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)c1
InChIKey: CRXUEUHJLRJWGE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 489.31, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C)cc3)c2=O)c1
InChIKey: KLJDBJOGHBERCE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.44, ALogP 3.1, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): COc1ccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: CMDXHAKUWAHYGG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)C3
InChIKey: BZSUCLDZAQTFQJ-MSOLQXFVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.43, ALogP 2.88, HBA 5, HBD 3, PSA 79.42, QED 0.38
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 5.028 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.23, ALogP 3.65, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)cc1
InChIKey: BKCDUCVFMKULOP-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: JAFKJSUWVDTZSI-SFHVURJKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1
InChIKey: YIVHEIDCCXKPDU-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.8, ALogP 1.93, HBA 5, HBD 2, PSA 108.02, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1
InChIKey: XPPRBNAWVFHDDY-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.88, ALogP 3, HBA 4, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccn4)CC3)n2c(C)n1
InChIKey: URKAJHJBVOPDPZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.44, ALogP 2.37, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1=O
InChIKey: SIMWCYPGUODYMF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.5, ALogP 2.32, HBA 6, HBD 1, PSA 60.4, QED 0.72
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]R-alpha-methylhistamine from rat histamine H3 receptor by cell-based assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21
InChIKey: AVMOXRBLEWHGTH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 2.87, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MVUJEJSABJXBFQ-BTAXJDQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.42, ALogP 2.49, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJOTVCSJHUDVKC-OIYPRRECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: URSWBIWMGHFOFP-OIYPRRECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
InChIKey: BIODYGOZWZNCAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: SVSPQBLARSVTBK-NYYWCZLTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.42, ALogP 4.09, HBA 4, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: DSUVCQQLIVKLSM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 2.77, HBA 8, HBD 0, PSA 103.1, QED 0.41
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIKey: ANONTXNDTZLCFJ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.41, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GGUFZJIZPROIJW-MNOVXSKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.4, ALogP 1.79, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: XDTTYXBUOAVNRJ-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 461.43, ALogP 1.84, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CN([C@@H]1CCC2=C(C1)C1C=CC=CC1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: DQHOYVVIVFHEBF-LSJNQWAISA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.49, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: VLCYASXBDSCXJI-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.43, ALogP 2.77, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIKey: LHNTYJBNWWBALU-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIKey: FSIUHCOQNBURSE-VWLOTQADSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 599.69, ALogP 4.42, HBA 7, HBD 4, PSA 171.88, QED 0.21
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nnco2)c1)NC(=O)c1ccccc1
InChIKey: ZRKTXOUQLJMAQT-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.39, ALogP 1.72, HBA 6, HBD 2, PSA 120.91, QED 0.61
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
InChIKey: LQCLVBQBTUVCEQ-QTFUVMRISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.98, ALogP 3.62, HBA 16, HBD 0, PSA 184.19, QED 0.19
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: RGWHQCVHVJXOKC-SHYZEUOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V mutant
Measurement: Kd = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.16, ALogP -1.18, HBA 12, HBD 6, PSA 250.19, QED 0.25
Compound (SMILES): C=C(Cl)CSC(=S)N(CC)CC
InChIKey: XJCLWVXTCRQIDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 223.79, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12)NO
InChIKey: VSVDNXSUROYWOP-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.47, ALogP 5.05, HBA 6, HBD 4, PSA 167.19, QED 0.11
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)O
InChIKey: ITSGBPFMQAYNSO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: PMSKZXYPUKICSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.6, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C
InChIKey: KEYKHKKAFOXBBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 4.17, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: FBCAWJXDTWUBGJ-AHKZPQOWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 554.71, ALogP 2.45, HBA 7, HBD 3, PSA 112.9, QED 0.37
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)cn1
InChIKey: CACMTVGXYAZZNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.31, ALogP 2.84, HBA 5, HBD 3, PSA 128, QED 0.68